5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide

C21H23N7O5S2 — CID 51348087

IUPAC5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C21H23N7O5S2/c1-12-9-24-20(33-12)13-7-14-15(32-11-31-14)8-16(13)34-21-27-17-18(22)25-10-26-19(17)28(21)5-3-2-4-6-35(23,29)30/h7-10H,2-6,11H2,1H3,(H2,22,25,26)(H2,23,29,30)
InChIKeyAXHHPCIGPOMCDH-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.71
Rot. Bonds9

About 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide

5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (PubChem CID 51348087) has the molecular formula C21H23N7O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
PubChem CID51348087
Molecular FormulaC21H23N7O5S2
Molecular Weight517.59 g/mol
Exact Mass517.12
IUPAC Name5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C21H23N7O5S2/c1-12-9-24-20(33-12)13-7-14-15(32-11-31-14)8-16(13)34-21-27-17-18(22)25-10-26-19(17)28(21)5-3-2-4-6-35(23,29)30/h7-10H,2-6,11H2,1H3,(H2,22,25,26)(H2,23,29,30)
InChIKeyAXHHPCIGPOMCDH-UHFFFAOYSA-N
XLogP2.71
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The IUPAC name of 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (CID 51348087) is 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.
What is the SMILES notation for 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The canonical SMILES for 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1.
What is the InChIKey of 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The InChIKey is AXHHPCIGPOMCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5S2/c1-12-9-24-20(33-12)13-7-14-15(32-11-31-14)8-16(13)34-21-27-17-18(22)25-10-26-19(17)28(21)5-3-2-4-6-35(23,29)30/h7-10H,2-6,11H2,1H3,(H2,22,25,26)(H2,23,29,30).
What are the key properties of 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide has a molecular weight of 517.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is sourced from PubChem (CID 51348087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).