[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate

C13H18ClN7O6S — CID 170899497

IUPAC[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
SMILESC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C13H18ClN7O6S/c1-5(15)12(23)20-28(24,25)26-3-7-6(22)2-8(27-7)21-4-17-9-10(16)18-13(14)19-11(9)21/h4-8,22H,2-3,15H2,1H3,(H,20,23)(H2,16,18,19)/t5-,6-,7+,8+/m0/s1
InChIKeyJHYPPAIGTRHZOB-RULNZFCNSA-N
MW435.85 g/mol
LogP-1.56
Rot. Bonds6

About [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate

[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate (PubChem CID 170899497) has the molecular formula C13H18ClN7O6S and a molecular weight of 435.85 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
PubChem CID170899497
Molecular FormulaC13H18ClN7O6S
Molecular Weight435.85 g/mol
Exact Mass435.07
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate
SMILESC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C13H18ClN7O6S/c1-5(15)12(23)20-28(24,25)26-3-7-6(22)2-8(27-7)21-4-17-9-10(16)18-13(14)19-11(9)21/h4-8,22H,2-3,15H2,1H3,(H,20,23)(H2,16,18,19)/t5-,6-,7+,8+/m0/s1
InChIKeyJHYPPAIGTRHZOB-RULNZFCNSA-N
XLogP-1.56
TPSA197.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.85
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]propanedioic acid
CID 134326776
5-(6-amino-2-chloropurin-9-yl)-2-(sulfanyloxymethyl)oxolan-3-ol
CID 123536828
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 145288584
[(2S,3R,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 101038148
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
methyl (2R)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 11848761
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
2-[[5-(6-amino-2-chloropurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-2-methylpropanedioic acid
CID 153379529
[4-(6-amino-2-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145907

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate (CID 170899497) is [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate is C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate?
The InChIKey is JHYPPAIGTRHZOB-RULNZFCNSA-N. The full InChI is InChI=1S/C13H18ClN7O6S/c1-5(15)12(23)20-28(24,25)26-3-7-6(22)2-8(27-7)21-4-17-9-10(16)18-13(14)19-11(9)21/h4-8,22H,2-3,15H2,1H3,(H,20,23)(H2,16,18,19)/t5-,6-,7+,8+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate?
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate has a molecular weight of 435.85 g/mol, XLogP of -1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl N-[(2S)-2-aminopropanoyl]sulfamate is sourced from PubChem (CID 170899497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).