2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid

C10H14N7O7P — CID 159240828

IUPAC2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
SMILESCc1c[nH]c(=O)[nH]c1=O.Nc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)O
InChIInChI=1S/C5H5N5O.C5H6N2O2.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-3-2-6-5(9)7-4(3)8;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);2H,1H3,(H2,6,7,8,9);(H3,1,2,3,4)
InChIKeyKUBMPHJIPULTKX-UHFFFAOYSA-N
MW375.24 g/mol
LogP-2.33
Rot. Bonds

About 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid

2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid (PubChem CID 159240828) has the molecular formula C10H14N7O7P and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
PubChem CID159240828
Molecular FormulaC10H14N7O7P
Molecular Weight375.24 g/mol
Exact Mass375.07
IUPAC Name2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
SMILESCc1c[nH]c(=O)[nH]c1=O.Nc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)O
InChIInChI=1S/C5H5N5O.C5H6N2O2.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-3-2-6-5(9)7-4(3)8;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);2H,1H3,(H2,6,7,8,9);(H3,1,2,3,4)
InChIKeyKUBMPHJIPULTKX-UHFFFAOYSA-N
XLogP-2.33
TPSA243.93 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.24
LogP ≤ 5-2.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
2-amino-1,7-dihydropurin-6-one;copper;dihydrate
CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
5-methyl-1H-pyrimidine-2,4-dione;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one;7H-purine-2,6-diamine
CID 165091537
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;phosphoric acid;2,3,4,5-tetrahydroxypentanal
CID 174461170
2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid
CID 175552966
2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;1H-pyrimidine-2,4-dione;hydrochloride
CID 163525060
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159387270

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid (CID 159240828) is 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid is Cc1c[nH]c(=O)[nH]c1=O.Nc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)O.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid?
The InChIKey is KUBMPHJIPULTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C5H6N2O2.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-3-2-6-5(9)7-4(3)8;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);2H,1H3,(H2,6,7,8,9);(H3,1,2,3,4).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid?
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid has a molecular weight of 375.24 g/mol, XLogP of -2.33, 0 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid is sourced from PubChem (CID 159240828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).