(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C12H16ClN5O3 — CID 87921719

IUPAC(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(Cl)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
InChIInChI=1S/C12H16ClN5O3/c1-17(2)12-15-10(13)9-11(16-12)18(5-14-9)8-3-6(20)7(4-19)21-8/h5-8,19-20H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyDQXVOTQKZBQZMQ-CSMHCCOUSA-N
MW313.75 g/mol
LogP0.19
Rot. Bonds3

About (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 87921719) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID87921719
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(Cl)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
InChIInChI=1S/C12H16ClN5O3/c1-17(2)12-15-10(13)9-11(16-12)18(5-14-9)8-3-6(20)7(4-19)21-8/h5-8,19-20H,3-4H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyDQXVOTQKZBQZMQ-CSMHCCOUSA-N
XLogP0.19
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 71461606
[6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]azanide
CID 10044722
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 10042975
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2S,3R,5R)-5-(2-bromo-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921806
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 87921719) is (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1nc(Cl)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1.
What is the InChIKey of (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DQXVOTQKZBQZMQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C12H16ClN5O3/c1-17(2)12-15-10(13)9-11(16-12)18(5-14-9)8-3-6(20)7(4-19)21-8/h5-8,19-20H,3-4H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 313.75 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 87921719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).