bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate

C10H12N10O5 — CID 67908400

IUPACbis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
SMILESNc1nc2nc[nH]c2c(=O)n1O.Nc1nc2nc[nH]c2c(=O)n1O.O
InChIInChI=1S/2C5H5N5O2.H2O/c2*6-5-9-3-2(7-1-8-3)4(11)10(5)12;/h2*1,12H,(H2,6,9)(H,7,8);1H2
InChIKeyROZIZPFBUWTFIH-UHFFFAOYSA-N
MW352.27 g/mol
LogP-2.95
Rot. Bonds

About bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate

bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate (PubChem CID 67908400) has the molecular formula C10H12N10O5 and a molecular weight of 352.27 g/mol. Its IUPAC name is bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate.

Molecular Properties

Compound Namebis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
PubChem CID67908400
Molecular FormulaC10H12N10O5
Molecular Weight352.27 g/mol
Exact Mass352.10
IUPAC Namebis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
SMILESNc1nc2nc[nH]c2c(=O)n1O.Nc1nc2nc[nH]c2c(=O)n1O.O
InChIInChI=1S/2C5H5N5O2.H2O/c2*6-5-9-3-2(7-1-8-3)4(11)10(5)12;/h2*1,12H,(H2,6,9)(H,7,8);1H2
InChIKeyROZIZPFBUWTFIH-UHFFFAOYSA-N
XLogP-2.95
TPSA251.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500352.27
LogP ≤ 5-2.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
2-amino-1-[4-hydroxy-2-(hydroxymethyl)butyl]-7H-purin-6-one
CID 66740137
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-[fluoro(phenyl)methyl]-7H-purin-6-one
CID 67067452
1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
CID 18406123
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 174760334
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate?
The IUPAC name of bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate (CID 67908400) is bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate.
What is the SMILES notation for bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate?
The canonical SMILES for bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate is Nc1nc2nc[nH]c2c(=O)n1O.Nc1nc2nc[nH]c2c(=O)n1O.O.
What is the InChIKey of bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate?
The InChIKey is ROZIZPFBUWTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N5O2.H2O/c2*6-5-9-3-2(7-1-8-3)4(11)10(5)12;/h2*1,12H,(H2,6,9)(H,7,8);1H2.
What are the key properties of bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate?
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate has a molecular weight of 352.27 g/mol, XLogP of -2.95, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate is sourced from PubChem (CID 67908400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).