2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one

C8H13N5O3 — CID 2784002

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one
SMILESNC1=NC2C(N=CN2COCCO)C(=O)N1
InChIInChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5-6,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyNUOLWRYRDZGNKO-UHFFFAOYSA-N
MW227.22 g/mol
LogP-2.56
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one (PubChem CID 2784002) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one
PubChem CID2784002
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one
SMILESNC1=NC2C(N=CN2COCCO)C(=O)N1
InChIInChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5-6,14H,1-2,4H2,(H3,9,11,12,15)
InChIKeyNUOLWRYRDZGNKO-UHFFFAOYSA-N
XLogP-2.56
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-4,5-dihydro-1H-purin-6-one
CID 129366440
[(2S)-2-[[(4R,5S)-2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl]methoxy]-3-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
CID 97289464
(4R,5R)-2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4,5-dihydro-1H-purin-6-one
CID 99905775
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 3006944
2-amino-8-methyl-4a,8a-dihydro-3H-pteridine-4,7-dione
CID 129144078
2-amino-9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 174003568
N-(9-ethyl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
CID 59085380
2-amino-9-[(1S,6R,8R,10S,15R,17R)-17-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4,5-dihydro-1H-purin-6-one
CID 137465931
9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
CID 135905230
2-benzyl-9-(2-phenylethyl)-4,5-dihydro-1H-purin-6-one
CID 155532592
[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3009214
tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171035222

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one (CID 2784002) is 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one is NC1=NC2C(N=CN2COCCO)C(=O)N1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is NUOLWRYRDZGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,5-6,14H,1-2,4H2,(H3,9,11,12,15).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 227.22 g/mol, XLogP of -2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 2784002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).