[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate

C16H22N6O9S — CID 155526371

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](O)[C@H](O)C2CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22N6O9S/c17-13-8-14(19-4-18-13)22(5-20-8)16-12(26)10(24)7(31-16)3-30-32(28,29)21-15(27)11(25)9(23)6-1-2-6/h4-7,9-12,16,23-26H,1-3H2,(H,21,27)(H2,17,18,19)/t7-,9-,10-,11+,12-,16-/m1/s1
InChIKeyLWJBQWKPMZYIQP-XHKGYQPESA-N
MW474.45 g/mol
LogP-3.46
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate (PubChem CID 155526371) has the molecular formula C16H22N6O9S and a molecular weight of 474.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
PubChem CID155526371
Molecular FormulaC16H22N6O9S
Molecular Weight474.45 g/mol
Exact Mass474.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](O)[C@H](O)C2CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22N6O9S/c17-13-8-14(19-4-18-13)22(5-20-8)16-12(26)10(24)7(31-16)3-30-32(28,29)21-15(27)11(25)9(23)6-1-2-6/h4-7,9-12,16,23-26H,1-3H2,(H,21,27)(H2,17,18,19)/t7-,9-,10-,11+,12-,16-/m1/s1
InChIKeyLWJBQWKPMZYIQP-XHKGYQPESA-N
XLogP-3.46
TPSA232.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.45
LogP ≤ 5-3.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-methylundecanoyl]sulfamate
CID 162670847
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
CID 166606598
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfamate
CID 89168338
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(3S)-3-amino-3-(2-bromophenyl)propanoyl]sulfamate
CID 171393607
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylmethanesulfonic acid
CID 164817715
[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate
CID 132941104

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate (CID 155526371) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](O)[C@H](O)C2CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate?
The InChIKey is LWJBQWKPMZYIQP-XHKGYQPESA-N. The full InChI is InChI=1S/C16H22N6O9S/c17-13-8-14(19-4-18-13)22(5-20-8)16-12(26)10(24)7(31-16)3-30-32(28,29)21-15(27)11(25)9(23)6-1-2-6/h4-7,9-12,16,23-26H,1-3H2,(H,21,27)(H2,17,18,19)/t7-,9-,10-,11+,12-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate has a molecular weight of 474.45 g/mol, XLogP of -3.46, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate is sourced from PubChem (CID 155526371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).