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Screening compounds

dA-Aai

Also known as 7-(Deoxyadenosin-N(6)-yl)aristolactam I, 7-(2'-Deoxyadenosin-N-yl)aristolactamI, aristolactam I, 7-(deoxyadenosin-N(6)-yl)

CAS 127191-86-0Formula C27H22N6O7Molar mass 542.51 g/mol
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dA-Aai chemical structure, C27H22N6O7, CAS 127191-86-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
127191-86-0
Formula
C27H22N6O7
Molar mass
542.51 g/mol
HS code
293499
Category
Screening compounds

What is dA-Aai?

Plain description, key identifiers and synonyms

dA-Aai is a chemical substance with the molecular formula C27H22N6O7 and a molar mass of 542.51 g/mol. Its CAS registry number is 127191-86-0. The IUPAC name is 12-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]imino-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
12-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]imino-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol
CAS number
127191-86-0
Molecular formula
C27H22N6O7
InChIKey
UJUDOVXXLPFCGM-UHFFFAOYSA-N
InChI
InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3
SMILES (canonical and isomeric)
COC1=CC=CC2=C1C(=NC3=C4C(=NC=N3)N(C=N4)C5CC(C(O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8

Synonyms

  • 7-(Deoxyadenosin-N(6)-yl)aristolactam I
  • 7-(2'-Deoxyadenosin-N-yl)aristolactamI
  • aristolactam I, 7-(deoxyadenosin-N(6)-yl)
  • Adenosine, 2'-deoxy-N-(5,6-dihydro-8-methoxy-5-oxobenzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-7-yl)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
542.51 g/molcalc.
Exact mass
542.155 Dacalc.
LogP (octanol/water)
2.54calc.
Topological polar surface area
169.4 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
4calc.
Heavy atoms
40calc.
Rings
8calc.
Aromatic rings
5calc.
Fraction sp3 carbons
0.26calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc2c(c1)C(=Nc1ncnc3c1ncn3C1CCCO1)c1[nH]cc3cc4c(c-2c13)OCO4

c1ccc2c(c1)C(=Nc1ncnc3c1ncn3C1CCCO1)c1[nH]cc3cc4c(c-2c13)OCO4

8 rings, 34 atoms.

4 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

dA-Aai suppliers

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dA-Aai price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code dA-Aai is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for dA-Aai is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about dA-Aai, based on the data on this page

What is dA-Aai?

dA-Aai is a chemical substance with the molecular formula C27H22N6O7 and a molar mass of 542.51 g/mol. Its CAS registry number is 127191-86-0.

What is the CAS number of dA-Aai?

The CAS registry number of dA-Aai is 127191-86-0.

What is the molecular formula and weight of dA-Aai?

The molecular formula of dA-Aai is C27H22N6O7 and its molar mass is 542.51 g/mol.

What is dA-Aai used for?

Known uses and roles of dA-Aai include building blocks in research and laboratory and screening compounds in research and laboratory.

Is dA-Aai hazardous?

No GHS hazard classification for dA-Aai is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of dA-Aai?

dA-Aai is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy dA-Aai?

CompoundList lists 1 supplier of dA-Aai in China. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of dA-Aai?

Suppliers quote dA-Aai on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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