2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one

C11H17N5O4 — CID 177418333

IUPAC2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
SMILES[11CH3]Oc1nc2c(=O)[nH]c(N)nc2n1CCC(CO)CO
InChIInChI=1S/C11H17N5O4/c1-20-11-13-7-8(14-10(12)15-9(7)19)16(11)3-2-6(4-17)5-18/h6,17-18H,2-5H2,1H3,(H3,12,14,15,19)/i1-1
InChIKeyPETYTRLALGMSLB-BJUDXGSMSA-N
MW282.29 g/mol
LogP-1.30
Rot. Bonds6

About 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one (PubChem CID 177418333) has the molecular formula C11H17N5O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
PubChem CID177418333
Molecular FormulaC11H17N5O4
Molecular Weight282.29 g/mol
Exact Mass282.14
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
SMILES[11CH3]Oc1nc2c(=O)[nH]c(N)nc2n1CCC(CO)CO
InChIInChI=1S/C11H17N5O4/c1-20-11-13-7-8(14-10(12)15-9(7)19)16(11)3-2-6(4-17)5-18/h6,17-18H,2-5H2,1H3,(H3,12,14,15,19)/i1-1
InChIKeyPETYTRLALGMSLB-BJUDXGSMSA-N
XLogP-1.30
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135776383
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
CID 155523276
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
CID 135988429

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one (CID 177418333) is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one is [11CH3]Oc1nc2c(=O)[nH]c(N)nc2n1CCC(CO)CO.
What is the InChIKey of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one?
The InChIKey is PETYTRLALGMSLB-BJUDXGSMSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-20-11-13-7-8(14-10(12)15-9(7)19)16(11)3-2-6(4-17)5-18/h6,17-18H,2-5H2,1H3,(H3,12,14,15,19)/i1-1.
What are the key properties of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one?
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one has a molecular weight of 282.29 g/mol, XLogP of -1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one is sourced from PubChem (CID 177418333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).