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

C23H27N7O3S — CID 51347633

IUPAC8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(CN)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H27N7O3S/c1-13(2)26-6-3-7-30-22-20(21(25)27-11-28-22)29-23(30)34-19-9-18-17(31-12-32-18)8-15(19)16-5-4-14(10-24)33-16/h4-5,8-9,11,13,26H,3,6-7,10,12,24H2,1-2H3,(H2,25,27,28)
InChIKeyZNOVAEUSSJLCQP-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.40
Rot. Bonds9

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

8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 51347633) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID51347633
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2-c2ccc(CN)o2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C23H27N7O3S/c1-13(2)26-6-3-7-30-22-20(21(25)27-11-28-22)29-23(30)34-19-9-18-17(31-12-32-18)8-15(19)16-5-4-14(10-24)33-16/h4-5,8-9,11,13,26H,3,6-7,10,12,24H2,1-2H3,(H2,25,27,28)
InChIKeyZNOVAEUSSJLCQP-UHFFFAOYSA-N
XLogP3.40
TPSA139.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 53.40
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-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 51347633) is 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(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-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is ZNOVAEUSSJLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-13(2)26-6-3-7-30-22-20(21(25)27-11-28-22)29-23(30)34-19-9-18-17(31-12-32-18)8-15(19)16-5-4-14(10-24)33-16/h4-5,8-9,11,13,26H,3,6-7,10,12,24H2,1-2H3,(H2,25,27,28).
What are the key properties of 8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[[6-[5-(aminomethyl)furan-2-yl]-1,3-benzodioxol-5-yl]sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 481.58 g/mol, XLogP of 3.40, 9 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-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 51347633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).