3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide

C11H16N6O4 — CID 135422925

IUPAC3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)NCC(O)CO)c(=O)[nH]1
InChIInChI=1S/C11H16N6O4/c12-11-15-9-8(10(21)16-11)14-5-17(9)2-1-7(20)13-3-6(19)4-18/h5-6,18-19H,1-4H2,(H,13,20)(H3,12,15,16,21)
InChIKeyJEEBTVVXMXENMO-UHFFFAOYSA-N
MW296.29 g/mol
LogP-2.44
Rot. Bonds6

About 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide

3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide (PubChem CID 135422925) has the molecular formula C11H16N6O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
PubChem CID135422925
Molecular FormulaC11H16N6O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
SMILESNc1nc2c(ncn2CCC(=O)NCC(O)CO)c(=O)[nH]1
InChIInChI=1S/C11H16N6O4/c12-11-15-9-8(10(21)16-11)14-5-17(9)2-1-7(20)13-3-6(19)4-18/h5-6,18-19H,1-4H2,(H,13,20)(H3,12,15,16,21)
InChIKeyJEEBTVVXMXENMO-UHFFFAOYSA-N
XLogP-2.44
TPSA159.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
CID 135418394
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide?
The IUPAC name of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide (CID 135422925) is 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide?
The canonical SMILES for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide is Nc1nc2c(ncn2CCC(=O)NCC(O)CO)c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide?
The InChIKey is JEEBTVVXMXENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4/c12-11-15-9-8(10(21)16-11)14-5-17(9)2-1-7(20)13-3-6(19)4-18/h5-6,18-19H,1-4H2,(H,13,20)(H3,12,15,16,21).
What are the key properties of 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide?
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide has a molecular weight of 296.29 g/mol, XLogP of -2.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide is sourced from PubChem (CID 135422925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).