[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate

C11H14ClN5O6S — CID 4269989

IUPAC[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)
InChIKeyORXWNPDCIZNLHC-UHFFFAOYSA-N
MW379.78 g/mol
LogP-1.34
Rot. Bonds4

About [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate

[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 4269989) has the molecular formula C11H14ClN5O6S and a molecular weight of 379.78 g/mol. Its IUPAC name is [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID4269989
Molecular FormulaC11H14ClN5O6S
Molecular Weight379.78 g/mol
Exact Mass379.04
IUPAC Name[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)
InChIKeyORXWNPDCIZNLHC-UHFFFAOYSA-N
XLogP-1.34
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.78
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate 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

[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol
CID 166877500
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
CID 14503110
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-(methylsulfanylmethoxy)oxolan-3-ol
CID 131863288
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(2R,3R,4S,5R)-4-chloro-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 144853999

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate (CID 4269989) is [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)OC1C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is ORXWNPDCIZNLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16).
What are the key properties of [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate?
[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 379.78 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 4269989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).