(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

C11H12ClN5O3 — CID 512679

IUPAC(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12ClN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1
InChIKeyHFCWSHHIKWWWCI-NJUXHZRNSA-N
MW297.70 g/mol
LogP-0.74
Rot. Bonds2

About (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (PubChem CID 512679) has the molecular formula C11H12ClN5O3 and a molecular weight of 297.70 g/mol. Its IUPAC name is (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
PubChem CID512679
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12ClN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1
InChIKeyHFCWSHHIKWWWCI-NJUXHZRNSA-N
XLogP-0.74
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol with MolForge

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Related Compounds

(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
5-(4-amino-6-chloroimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051554
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(1R,2S,5S)-5-(4-amino-7-bromoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 155536467
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol (CID 512679) is (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is Nc1nc(Cl)nc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
The InChIKey is HFCWSHHIKWWWCI-NJUXHZRNSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c12-11-15-9(13)6-10(16-11)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h1,3,5,7-8,18-20H,2H2,(H2,13,15,16)/t5-,7-,8+/m1/s1.
What are the key properties of (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol?
(1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol has a molecular weight of 297.70 g/mol, XLogP of -0.74, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 512679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).