2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine

C10H13N10O5P — CID 172703090

IUPAC2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.Nc1ncnc2nc[nH]c12.O=P(O)(O)O
InChIInChI=1S/C5H5N5O.C5H5N5.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4)
InChIKeyDFMNYPIRXQDTFP-UHFFFAOYSA-N
MW384.25 g/mol
LogP-1.77
Rot. Bonds

About 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine

2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine (PubChem CID 172703090) has the molecular formula C10H13N10O5P and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
PubChem CID172703090
Molecular FormulaC10H13N10O5P
Molecular Weight384.25 g/mol
Exact Mass384.08
IUPAC Name2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.Nc1ncnc2nc[nH]c12.O=P(O)(O)O
InChIInChI=1S/C5H5N5O.C5H5N5.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4)
InChIKeyDFMNYPIRXQDTFP-UHFFFAOYSA-N
XLogP-1.77
TPSA258.69 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 5-1.77
H-Bond Donors ≤ 58
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
methane;2-methyl-1,7-dihydropurin-6-one;7H-purin-6-amine
CID 159357752
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
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;methoxymethane
CID 170791174
methanol;7H-purin-6-amine
CID 67194832
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
2-amino-1,7-dihydropurin-6-one;(4-amino-2-oxopyrimidin-1-yl)phosphonic acid
CID 175552966

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine (CID 172703090) is 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine is Nc1nc2nc[nH]c2c(=O)[nH]1.Nc1ncnc2nc[nH]c12.O=P(O)(O)O.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine?
The InChIKey is DFMNYPIRXQDTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.C5H5N5.H3O4P/c6-5-9-3-2(4(11)10-5)7-1-8-3;6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine?
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine has a molecular weight of 384.25 g/mol, XLogP of -1.77, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine is sourced from PubChem (CID 172703090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).