hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium

C12H14N4O5P- — CID 136790291

IUPAChydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
SMILESCC1=C[C@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OC[P+]([O-])([O-])O
InChIInChI=1S/C12H15N4O5P/c1-7-2-8(3-9(7)21-6-22(18,19)20)16-5-15-10-11(16)13-4-14-12(10)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,14,17)(H2,18,19,20)/p-1/t8-,9-/m0/s1
InChIKeyWYROIBOECCHEJD-IUCAKERBSA-M
MW325.24 g/mol
LogP-1.17
Rot. Bonds4

About hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium

hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium (PubChem CID 136790291) has the molecular formula C12H14N4O5P- and a molecular weight of 325.24 g/mol. Its IUPAC name is hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium.

Molecular Properties

Compound Namehydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
PubChem CID136790291
Molecular FormulaC12H14N4O5P-
Molecular Weight325.24 g/mol
Exact Mass325.07
IUPAC Namehydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
SMILESCC1=C[C@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OC[P+]([O-])([O-])O
InChIInChI=1S/C12H15N4O5P/c1-7-2-8(3-9(7)21-6-22(18,19)20)16-5-15-10-11(16)13-4-14-12(10)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,14,17)(H2,18,19,20)/p-1/t8-,9-/m0/s1
InChIKeyWYROIBOECCHEJD-IUCAKERBSA-M
XLogP-1.17
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium
CID 136790293
9-[(1R,4R)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135510354
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(3R,4S)-4-[(2S)-2-di(propan-2-yloxy)phosphoryl-2-hydroxyethoxy]pyrrolidin-3-yl]-1H-purin-6-one
CID 137240969
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
9-[(1S,4R,5S)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 136797911
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
[(3R,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxymethylphosphonic acid
CID 137314788
9-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175717588
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002

Frequently Asked Questions

What is the IUPAC name of hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium?
The IUPAC name of hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium (CID 136790291) is hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium.
What is the SMILES notation for hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium?
The canonical SMILES for hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium is CC1=C[C@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1OC[P+]([O-])([O-])O.
What is the InChIKey of hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium?
The InChIKey is WYROIBOECCHEJD-IUCAKERBSA-M. The full InChI is InChI=1S/C12H15N4O5P/c1-7-2-8(3-9(7)21-6-22(18,19)20)16-5-15-10-11(16)13-4-14-12(10)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,14,17)(H2,18,19,20)/p-1/t8-,9-/m0/s1.
What are the key properties of hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium?
hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium has a molecular weight of 325.24 g/mol, XLogP of -1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium is sourced from PubChem (CID 136790291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).