[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate

C16H16ClN7O6S — CID 145288584

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)O1
InChIInChI=1S/C16H16ClN7O6S/c17-13-8(2-1-3-19-13)16(26)23-31(27,28)29-5-10-9(25)4-11(30-10)24-7-22-12-14(18)20-6-21-15(12)24/h1-3,6-7,9-11,25H,4-5H2,(H,23,26)(H2,18,20,21)/t9-,10+,11+/m0/s1
InChIKeyIXIRTDDCVKJURA-HBNTYKKESA-N
MW469.87 g/mol
LogP-0.20
Rot. Bonds6

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate (PubChem CID 145288584) has the molecular formula C16H16ClN7O6S and a molecular weight of 469.87 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
PubChem CID145288584
Molecular FormulaC16H16ClN7O6S
Molecular Weight469.87 g/mol
Exact Mass469.06
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)O1
InChIInChI=1S/C16H16ClN7O6S/c17-13-8(2-1-3-19-13)16(26)23-31(27,28)29-5-10-9(25)4-11(30-10)24-7-22-12-14(18)20-6-21-15(12)24/h1-3,6-7,9-11,25H,4-5H2,(H,23,26)(H2,18,20,21)/t9-,10+,11+/m0/s1
InChIKeyIXIRTDDCVKJURA-HBNTYKKESA-N
XLogP-0.20
TPSA184.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
CID 170899497
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
CID 131880854
CID 131880854
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate (CID 145288584) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate?
The InChIKey is IXIRTDDCVKJURA-HBNTYKKESA-N. The full InChI is InChI=1S/C16H16ClN7O6S/c17-13-8(2-1-3-19-13)16(26)23-31(27,28)29-5-10-9(25)4-11(30-10)24-7-22-12-14(18)20-6-21-15(12)24/h1-3,6-7,9-11,25H,4-5H2,(H,23,26)(H2,18,20,21)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate has a molecular weight of 469.87 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate is sourced from PubChem (CID 145288584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).