2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one

C9H15N5O4 — CID 135668175

IUPAC2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2C(O)OCCCO
InChIInChI=1S/C9H15N5O4/c10-8-12-6-5(7(16)13-8)11-4-14(6)9(17)18-3-1-2-15/h9,11,15,17H,1-4H2,(H3,10,12,13,16)
InChIKeyUWRHYECAXOBQGA-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.78
Rot. Bonds5

About 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one

2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one (PubChem CID 135668175) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
PubChem CID135668175
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2C(O)OCCCO
InChIInChI=1S/C9H15N5O4/c10-8-12-6-5(7(16)13-8)11-4-14(6)9(17)18-3-1-2-15/h9,11,15,17H,1-4H2,(H3,10,12,13,16)
InChIKeyUWRHYECAXOBQGA-UHFFFAOYSA-N
XLogP-1.78
TPSA136.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
CID 135724745
sodium;2-amino-9-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173346472
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
2-amino-1-ethyl-9-[hydroxy(3-hydroxypropoxy)methyl]-7-methyl-8H-purin-6-one
CID 70457294
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
2-[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)ethyl-(cyanomethyl)amino]ethylphosphonic acid
CID 136623179
[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
CID 174014372
[(2S)-1-(5-amino-7-oxo-2,6-dihydro-1H-triazolo[4,5-d]pyrimidin-3-yl)propan-2-yl]oxymethylphosphonic acid
CID 135965951
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226
2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one
CID 136679454
2-amino-9-butyl-8-sulfanyl-7,8-dihydro-1H-purin-6-one
CID 136678192

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one (CID 135668175) is 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one is Nc1nc2c(c(=O)[nH]1)NCN2C(O)OCCCO.
What is the InChIKey of 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one?
The InChIKey is UWRHYECAXOBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-8-12-6-5(7(16)13-8)11-4-14(6)9(17)18-3-1-2-15/h9,11,15,17H,1-4H2,(H3,10,12,13,16).
What are the key properties of 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one?
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one has a molecular weight of 257.25 g/mol, XLogP of -1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 135668175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).