(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol

C12H14ClN5O3 — CID 166877500

IUPAC(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H14ClN5O3/c1-2-5-8(20)6(3-19)21-11(5)18-4-15-7-9(13)16-12(14)17-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,16,17)/t5-,6-,8+,11-/m1/s1
InChIKeyKODBTQJXMZRNPO-JJCHFMHPSA-N
MW311.73 g/mol
LogP0.11
Rot. Bonds3

About (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 166877500) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID166877500
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol
SMILESC=C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H14ClN5O3/c1-2-5-8(20)6(3-19)21-11(5)18-4-15-7-9(13)16-12(14)17-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,16,17)/t5-,6-,8+,11-/m1/s1
InChIKeyKODBTQJXMZRNPO-JJCHFMHPSA-N
XLogP0.11
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-amino-6-chloropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 4269989
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
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-carbothialdehyde
CID 87738248
(2R,3R,4R,5R)-2-[2-amino-6-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]disulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131878226
bis(2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-selenolate);platinum(2+)
CID 11970192
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
CID 14503110
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol (CID 166877500) is (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol is C=C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KODBTQJXMZRNPO-JJCHFMHPSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-2-5-8(20)6(3-19)21-11(5)18-4-15-7-9(13)16-12(14)17-10(7)18/h2,4-6,8,11,19-20H,1,3H2,(H2,14,16,17)/t5-,6-,8+,11-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 311.73 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-ethenyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 166877500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).