9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one

C12H14N4O4 — CID 136797911

IUPAC9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESC[C@H](O)C1=C[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N4O4/c1-5(17)6-2-7(10(19)9(6)18)16-4-15-8-11(16)13-3-14-12(8)20/h2-5,7,9-10,17-19H,1H3,(H,13,14,20)/t5-,7-,9+,10-/m0/s1
InChIKeyICDVNRWDCAPZNL-ZAQCRPJCSA-N
MW278.27 g/mol
LogP-1.30
Rot. Bonds2

About 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one

9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one (PubChem CID 136797911) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
PubChem CID136797911
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
SMILESC[C@H](O)C1=C[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14N4O4/c1-5(17)6-2-7(10(19)9(6)18)16-4-15-8-11(16)13-3-14-12(8)20/h2-5,7,9-10,17-19H,1H3,(H,13,14,20)/t5-,7-,9+,10-/m0/s1
InChIKeyICDVNRWDCAPZNL-ZAQCRPJCSA-N
XLogP-1.30
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135405747
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
2-amino-9-[(1S,4S,5R)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135459779
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The IUPAC name of 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one (CID 136797911) is 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one is C[C@H](O)C1=C[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
The InChIKey is ICDVNRWDCAPZNL-ZAQCRPJCSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-5(17)6-2-7(10(19)9(6)18)16-4-15-8-11(16)13-3-14-12(8)20/h2-5,7,9-10,17-19H,1H3,(H,13,14,20)/t5-,7-,9+,10-/m0/s1.
What are the key properties of 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one?
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one has a molecular weight of 278.27 g/mol, XLogP of -1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one is sourced from PubChem (CID 136797911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).