2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C11H13N5O8 — CID 159387270

IUPAC2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H5N5O/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,(H4,6,7,8,9,10,11)
InChIKeyLLQSTNZMXTUSJZ-UHFFFAOYSA-N
MW343.25 g/mol
LogP-2.02
Rot. Bonds5

About 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid

2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159387270) has the molecular formula C11H13N5O8 and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159387270
Molecular FormulaC11H13N5O8
Molecular Weight343.25 g/mol
Exact Mass343.08
IUPAC Name2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C5H5N5O/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,(H4,6,7,8,9,10,11)
InChIKeyLLQSTNZMXTUSJZ-UHFFFAOYSA-N
XLogP-2.02
TPSA232.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.25
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
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;methoxymethane
CID 170791174
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
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;(1R)-3-(hydroxymethyl)bicyclo[2.1.0]pentane-1,2,5-triol
CID 142099539
2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol
CID 142098441
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159387270) is 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid is Nc1nc2nc[nH]c2c(=O)[nH]1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LLQSTNZMXTUSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C5H5N5O/c7-3(8)1-6(13,5(11)12)2-4(9)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H,(H4,6,7,8,9,10,11).
What are the key properties of 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 343.25 g/mol, XLogP of -2.02, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159387270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).