(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol

C12H14ClN5O3 — CID 67795855

IUPAC(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
SMILESCNc1ncnc2c1ncn2C1C(Cl)=C(CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H14ClN5O3/c1-14-11-7-12(16-3-15-11)18(4-17-7)8-6(13)5(2-19)9(20)10(8)21/h3-4,8-10,19-21H,2H2,1H3,(H,14,15,16)/t8?,9-,10-/m0/s1
InChIKeyOYPPFHMCZAPYHQ-AGROOBSYSA-N
MW311.73 g/mol
LogP-0.37
Rot. Bonds3

About (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol

(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol (PubChem CID 67795855) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
PubChem CID67795855
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
SMILESCNc1ncnc2c1ncn2C1C(Cl)=C(CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H14ClN5O3/c1-14-11-7-12(16-3-15-11)18(4-17-7)8-6(13)5(2-19)9(20)10(8)21/h3-4,8-10,19-21H,2H2,1H3,(H,14,15,16)/t8?,9-,10-/m0/s1
InChIKeyOYPPFHMCZAPYHQ-AGROOBSYSA-N
XLogP-0.37
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol 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

(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67798034
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(1S,2R,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-4-iodocyclopent-3-ene-1,2-diol
CID 53318848
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,3S,5S)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxan-3-ol
CID 10612692
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 66916953
[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol
CID 11818246
(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
CID 126726692

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol (CID 67795855) is (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol is CNc1ncnc2c1ncn2C1C(Cl)=C(CO)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
The InChIKey is OYPPFHMCZAPYHQ-AGROOBSYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-14-11-7-12(16-3-15-11)18(4-17-7)8-6(13)5(2-19)9(20)10(8)21/h3-4,8-10,19-21H,2H2,1H3,(H,14,15,16)/t8?,9-,10-/m0/s1.
What are the key properties of (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol?
(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol has a molecular weight of 311.73 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 67795855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).