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

C9H11N5O5P- — CID 136784290

IUPAC[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium
SMILESNc1nc2c(ncn2[C@H]2CO[C@@H]([P+]([O-])([O-])O)C2)c(=O)[nH]1
InChIInChI=1S/C9H12N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-1-5(19-2-4)20(16,17)18/h3-5H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)/p-1/t4-,5+/m1/s1
InChIKeyHSNAGVYIOMOUMF-UHNVWZDZSA-M
MW300.19 g/mol
LogP-2.54
Rot. Bonds2

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

[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium (PubChem CID 136784290) has the molecular formula C9H11N5O5P- and a molecular weight of 300.19 g/mol. Its IUPAC name is [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium.

Molecular Properties

Compound Name[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium
PubChem CID136784290
Molecular FormulaC9H11N5O5P-
Molecular Weight300.19 g/mol
Exact Mass300.05
IUPAC Name[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium
SMILESNc1nc2c(ncn2[C@H]2CO[C@@H]([P+]([O-])([O-])O)C2)c(=O)[nH]1
InChIInChI=1S/C9H12N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-1-5(19-2-4)20(16,17)18/h3-5H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)/p-1/t4-,5+/m1/s1
InChIKeyHSNAGVYIOMOUMF-UHNVWZDZSA-M
XLogP-2.54
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-[(1R,5S)-6-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135400904
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)cyclopentyl]methyl hydrogen phosphate
CID 147993990
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-methylcyclopent-2-en-1-yl]oxymethyl-hydroxy-dioxidophosphanium
CID 136790293
2-amino-9-[(6S)-6-(hydroxymethyl)morpholin-3-yl]-1H-purin-6-one
CID 174151062
2-amino-9-[(2R,3R,4R)-3-chloro-4-hydroxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136980531
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 174812029
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[3-(hydroxymethyl)cyclopent-3-en-1-yl]-1H-purin-6-one;hydrate
CID 135548411

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium?
The IUPAC name of [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium (CID 136784290) is [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium.
What is the SMILES notation for [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium?
The canonical SMILES for [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium is Nc1nc2c(ncn2[C@H]2CO[C@@H]([P+]([O-])([O-])O)C2)c(=O)[nH]1.
What is the InChIKey of [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium?
The InChIKey is HSNAGVYIOMOUMF-UHNVWZDZSA-M. The full InChI is InChI=1S/C9H12N5O5P/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-1-5(19-2-4)20(16,17)18/h3-5H,1-2H2,(H2,16,17,18)(H3,10,12,13,15)/p-1/t4-,5+/m1/s1.
What are the key properties of [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium?
[(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium has a molecular weight of 300.19 g/mol, XLogP of -2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]-hydroxy-dioxidophosphanium is sourced from PubChem (CID 136784290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).