[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

C16H22N8O6S — CID 70687497

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCCn4ccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N8O6S/c17-31(27,28)29-6-10-12(25)13(26)16(30-10)24-9-22-11-14(20-7-21-15(11)24)19-2-1-4-23-5-3-18-8-23/h3,5,7-10,12-13,16,25-26H,1-2,4,6H2,(H2,17,27,28)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyVICUUFDPYRTNGN-XNIJJKJLSA-N
MW454.47 g/mol
LogP-1.64
Rot. Bonds9

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 70687497) has the molecular formula C16H22N8O6S and a molecular weight of 454.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID70687497
Molecular FormulaC16H22N8O6S
Molecular Weight454.47 g/mol
Exact Mass454.14
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCCn4ccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N8O6S/c17-31(27,28)29-6-10-12(25)13(26)16(30-10)24-9-22-11-14(20-7-21-15(11)24)19-2-1-4-23-5-3-18-8-23/h3,5,7-10,12-13,16,25-26H,1-2,4,6H2,(H2,17,27,28)(H,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKeyVICUUFDPYRTNGN-XNIJJKJLSA-N
XLogP-1.64
TPSA192.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 70687497) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCCn4ccnc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is VICUUFDPYRTNGN-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H22N8O6S/c17-31(27,28)29-6-10-12(25)13(26)16(30-10)24-9-22-11-14(20-7-21-15(11)24)19-2-1-4-23-5-3-18-8-23/h3,5,7-10,12-13,16,25-26H,1-2,4,6H2,(H2,17,27,28)(H,19,20,21)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 454.47 g/mol, XLogP of -1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-imidazol-1-ylpropylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 70687497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).