2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid

C9H11N8O5P — CID 175552966

IUPAC2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid
SMILESNc1ccn(P(=O)(O)O)c(=O)n1.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C5H5N5O.C4H6N3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-3-1-2-7(4(8)6-3)12(9,10)11/h1H,(H4,6,7,8,9,10,11);1-2H,(H2,5,6,8)(H2,9,10,11)
InChIKeyXAAGIAHMTCFIPD-UHFFFAOYSA-N
MW342.21 g/mol
LogP-2.01
Rot. Bonds1

About 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid

2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid (PubChem CID 175552966) has the molecular formula C9H11N8O5P and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid
PubChem CID175552966
Molecular FormulaC9H11N8O5P
Molecular Weight342.21 g/mol
Exact Mass342.06
IUPAC Name2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid
SMILESNc1ccn(P(=O)(O)O)c(=O)n1.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C5H5N5O.C4H6N3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-3-1-2-7(4(8)6-3)12(9,10)11/h1H,(H4,6,7,8,9,10,11);1-2H,(H2,5,6,8)(H2,9,10,11)
InChIKeyXAAGIAHMTCFIPD-UHFFFAOYSA-N
XLogP-2.01
TPSA218.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.21
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
CID 159240828
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159387270
2-amino-7-(2-chloroethyl)-1H-purin-6-one;2-amino-1,7-dihydropurin-6-one;2-amino-7-(2-hydroxyethyl)-1H-purin-6-one
CID 174568361

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid (CID 175552966) is 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid is Nc1ccn(P(=O)(O)O)c(=O)n1.Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid?
The InChIKey is XAAGIAHMTCFIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C4H6N3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;5-3-1-2-7(4(8)6-3)12(9,10)11/h1H,(H4,6,7,8,9,10,11);1-2H,(H2,5,6,8)(H2,9,10,11).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid?
2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid has a molecular weight of 342.21 g/mol, XLogP of -2.01, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid is sourced from PubChem (CID 175552966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).