8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine

C24H29N7O3S — CID 51347635

IUPAC8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccc(CN)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H29N7O3S/c1-24(2,3)11-27-6-7-31-22-20(21(26)28-12-29-22)30-23(31)35-19-9-18-17(32-13-33-18)8-15(19)16-5-4-14(10-25)34-16/h4-5,8-9,12,27H,6-7,10-11,13,25H2,1-3H3,(H2,26,28,29)
InChIKeyBMLYOWQWBQTLMV-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.64
Rot. Bonds8

About 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine

8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine (PubChem CID 51347635) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
PubChem CID51347635
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccc(CN)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C24H29N7O3S/c1-24(2,3)11-27-6-7-31-22-20(21(26)28-12-29-22)30-23(31)35-19-9-18-17(32-13-33-18)8-15(19)16-5-4-14(10-25)34-16/h4-5,8-9,12,27H,6-7,10-11,13,25H2,1-3H3,(H2,26,28,29)
InChIKeyBMLYOWQWBQTLMV-UHFFFAOYSA-N
XLogP3.64
TPSA139.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine (CID 51347635) is 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2-c2ccc(CN)o2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
The InChIKey is BMLYOWQWBQTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-24(2,3)11-27-6-7-31-22-20(21(26)28-12-29-22)30-23(31)35-19-9-18-17(32-13-33-18)8-15(19)16-5-4-14(10-25)34-16/h4-5,8-9,12,27H,6-7,10-11,13,25H2,1-3H3,(H2,26,28,29).
What are the key properties of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine?
8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine has a molecular weight of 495.61 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(2,2-dimethylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 51347635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).