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

C12H15N5O5P- — CID 136790293

IUPAC[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium
SMILESCC1=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OC[P+]([O-])([O-])O
InChIInChI=1S/C12H16N5O5P/c1-6-2-7(3-8(6)22-5-23(19,20)21)17-4-14-9-10(17)15-12(13)16-11(9)18/h2,4,7-8H,3,5H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/p-1/t7-,8-/m0/s1
InChIKeyRGXPRTJHWQCRPC-YUMQZZPRSA-M
MW340.26 g/mol
LogP-1.59
Rot. Bonds4

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

[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium (PubChem CID 136790293) has the molecular formula C12H15N5O5P- and a molecular weight of 340.26 g/mol. Its IUPAC name is [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium.

Molecular Properties

Compound Name[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium
PubChem CID136790293
Molecular FormulaC12H15N5O5P-
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium
SMILESCC1=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OC[P+]([O-])([O-])O
InChIInChI=1S/C12H16N5O5P/c1-6-2-7(3-8(6)22-5-23(19,20)21)17-4-14-9-10(17)15-12(13)16-11(9)18/h2,4,7-8H,3,5H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/p-1/t7-,8-/m0/s1
InChIKeyRGXPRTJHWQCRPC-YUMQZZPRSA-M
XLogP-1.59
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

hydroxy-[[(1S,4R)-2-methyl-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl]-dioxidophosphanium
CID 136790291
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium
CID 136784290
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)cyclopentyl]methyl hydrogen phosphate
CID 147993990
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium?
The IUPAC name of [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium (CID 136790293) is [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium.
What is the SMILES notation for [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium?
The canonical SMILES for [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium is CC1=C[C@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1OC[P+]([O-])([O-])O.
What is the InChIKey of [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium?
The InChIKey is RGXPRTJHWQCRPC-YUMQZZPRSA-M. The full InChI is InChI=1S/C12H16N5O5P/c1-6-2-7(3-8(6)22-5-23(19,20)21)17-4-14-9-10(17)15-12(13)16-11(9)18/h2,4,7-8H,3,5H2,1H3,(H2,19,20,21)(H3,13,15,16,18)/p-1/t7-,8-/m0/s1.
What are the key properties of [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium?
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium has a molecular weight of 340.26 g/mol, XLogP of -1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium is sourced from PubChem (CID 136790293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).