[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate

C23H23N7O7S — CID 121225437

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESO=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1
InChIKeyQPCNFYXTDYZQFI-UGTJMOTHSA-N
MW541.55 g/mol
LogP0.19
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 121225437) has the molecular formula C23H23N7O7S and a molecular weight of 541.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
PubChem CID121225437
Molecular FormulaC23H23N7O7S
Molecular Weight541.55 g/mol
Exact Mass541.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESO=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1
InChIKeyQPCNFYXTDYZQFI-UGTJMOTHSA-N
XLogP0.19
TPSA185.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate (CID 121225437) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
The InChIKey is QPCNFYXTDYZQFI-UGTJMOTHSA-N. The full InChI is InChI=1S/C23H23N7O7S/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31)/t16-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 541.55 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methyl N-[3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 121225437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).