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

C12H17ClN5O3+ — CID 90895984

IUPAC(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16ClN5O3/c1-17(2)12-16-10-6(14-11(13)15-10)4-18(12)9-3-7(20)8(5-19)21-9/h4,7-9,19-20H,3,5H2,1-2H3/p+1/t7-,8+,9?/m0/s1
InChIKeyXAIHSIKXKMOUDW-ZQTLJVIJSA-O
MW314.75 g/mol
LogP-0.39
Rot. Bonds3

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

(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 90895984) has the molecular formula C12H17ClN5O3+ and a molecular weight of 314.75 g/mol. Its IUPAC name is (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID90895984
Molecular FormulaC12H17ClN5O3+
Molecular Weight314.75 g/mol
Exact Mass314.10
IUPAC Name(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H16ClN5O3/c1-17(2)12-16-10-6(14-11(13)15-10)4-18(12)9-3-7(20)8(5-19)21-9/h4,7-9,19-20H,3,5H2,1-2H3/p+1/t7-,8+,9?/m0/s1
InChIKeyXAIHSIKXKMOUDW-ZQTLJVIJSA-O
XLogP-0.39
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 5-0.39
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-(dimethylamino)-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-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 91027671
(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
(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
2-chloro-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
CID 91383654
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
(2R,3S,5S)-5-(5-chloro-1H-indol-2-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 54757675

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 90895984) is (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1nc2nc(Cl)[nH]c2c[n+]1C1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XAIHSIKXKMOUDW-ZQTLJVIJSA-O. The full InChI is InChI=1S/C12H16ClN5O3/c1-17(2)12-16-10-6(14-11(13)15-10)4-18(12)9-3-7(20)8(5-19)21-9/h4,7-9,19-20H,3,5H2,1-2H3/p+1/t7-,8+,9?/m0/s1.
What are the key properties of (2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 314.75 g/mol, XLogP of -0.39, 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-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 90895984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).