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

C16H16ClN7O7S — CID 25047725

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN7O7S/c17-12-7(2-1-3-19-12)15(27)23-32(28,29)30-4-8-10(25)11(26)16(31-8)24-6-22-9-13(18)20-5-21-14(9)24/h1-3,5-6,8,10-11,16,25-26H,4H2,(H,23,27)(H2,18,20,21)/t8-,10-,11-,16-/m1/s1
InChIKeyFIZDMGJVEAVDQQ-YZVYYRORSA-N
MW485.87 g/mol
LogP-1.23
Rot. Bonds6

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate (PubChem CID 25047725) has the molecular formula C16H16ClN7O7S and a molecular weight of 485.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
PubChem CID25047725
Molecular FormulaC16H16ClN7O7S
Molecular Weight485.87 g/mol
Exact Mass485.05
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN7O7S/c17-12-7(2-1-3-19-12)15(27)23-32(28,29)30-4-8-10(25)11(26)16(31-8)24-6-22-9-13(18)20-5-21-14(9)24/h1-3,5-6,8,10-11,16,25-26H,4H2,(H,23,27)(H2,18,20,21)/t8-,10-,11-,16-/m1/s1
InChIKeyFIZDMGJVEAVDQQ-YZVYYRORSA-N
XLogP-1.23
TPSA204.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 145288584
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
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-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
CID 145288636
[(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-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
[(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,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208

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-(2-chloropyridine-3-carbonyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate (CID 25047725) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cccnc2Cl)[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-(2-chloropyridine-3-carbonyl)sulfamate?
The InChIKey is FIZDMGJVEAVDQQ-YZVYYRORSA-N. The full InChI is InChI=1S/C16H16ClN7O7S/c17-12-7(2-1-3-19-12)15(27)23-32(28,29)30-4-8-10(25)11(26)16(31-8)24-6-22-9-13(18)20-5-21-14(9)24/h1-3,5-6,8,10-11,16,25-26H,4H2,(H,23,27)(H2,18,20,21)/t8-,10-,11-,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-(2-chloropyridine-3-carbonyl)sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate has a molecular weight of 485.87 g/mol, XLogP of -1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 13 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-(2-chloropyridine-3-carbonyl)sulfamate is sourced from PubChem (CID 25047725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).