(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C11H14ClN4O4+ — CID 91027671

IUPAC(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H13ClN4O4/c1-19-11-15-9-5(13-10(12)14-9)3-16(11)8-2-6(18)7(4-17)20-8/h3,6-8,17-18H,2,4H2,1H3/p+1/t6-,7+,8?/m0/s1
InChIKeyBAQUKMVHAVAMFB-KJFJCRTCSA-O
MW301.71 g/mol
LogP-0.45
Rot. Bonds3

About (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 91027671) has the molecular formula C11H14ClN4O4+ and a molecular weight of 301.71 g/mol. Its IUPAC name is (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID91027671
Molecular FormulaC11H14ClN4O4+
Molecular Weight301.71 g/mol
Exact Mass301.07
IUPAC Name(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C11H13ClN4O4/c1-19-11-15-9-5(13-10(12)14-9)3-16(11)8-2-6(18)7(4-17)20-8/h3,6-8,17-18H,2,4H2,1H3/p+1/t6-,7+,8?/m0/s1
InChIKeyBAQUKMVHAVAMFB-KJFJCRTCSA-O
XLogP-0.45
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol 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,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 90895984
(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 91598636
(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
CID 90927662
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
CID 70990810
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
CID 136768584
(2R,3S,5S)-5-(6-chloro-7H-purin-8-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 124679420
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
CID 67566039
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
2-(hydroxymethyl)-5-(methoxymethyl)oxolan-3-ol
CID 129257886
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 91027671) is (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol is COc1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is BAQUKMVHAVAMFB-KJFJCRTCSA-O. The full InChI is InChI=1S/C11H13ClN4O4/c1-19-11-15-9-5(13-10(12)14-9)3-16(11)8-2-6(18)7(4-17)20-8/h3,6-8,17-18H,2,4H2,1H3/p+1/t6-,7+,8?/m0/s1.
What are the key properties of (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 301.71 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 91027671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).