2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid

C12H20N4O8 — CID 118156803

IUPAC2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid
SMILESCC(Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H20N4O8/c1-4(11(22)23)14-7-9(15-12(24)16-10(7)21)13-2-5(18)8(20)6(19)3-17/h4-6,8,14,17-20H,2-3H2,1H3,(H,22,23)(H3,13,15,16,21,24)/t4?,5-,6+,8-/m0/s1
InChIKeyCTKKDWGFDUTOFX-FRBAZZNPSA-N
MW348.31 g/mol
LogP-3.56
Rot. Bonds9

About 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid

2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid (PubChem CID 118156803) has the molecular formula C12H20N4O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid
PubChem CID118156803
Molecular FormulaC12H20N4O8
Molecular Weight348.31 g/mol
Exact Mass348.13
IUPAC Name2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid
SMILESCC(Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H20N4O8/c1-4(11(22)23)14-7-9(15-12(24)16-10(7)21)13-2-5(18)8(20)6(19)3-17/h4-6,8,14,17-20H,2-3H2,1H3,(H,22,23)(H3,13,15,16,21,24)/t4?,5-,6+,8-/m0/s1
InChIKeyCTKKDWGFDUTOFX-FRBAZZNPSA-N
XLogP-3.56
TPSA208.00 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 5-3.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid 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

5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
CID 146026065
5-(3-oxobutan-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239648
5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239647
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 86289573
2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 123592191
4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
CID 10596932
[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
CID 101239646
6-(2,3-dihydroxypropylamino)-5-methyl-1H-pyrimidine-2,4-dione
CID 45093400
[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride
CID 10770929
5-nitro-3-[4-[5-nitro-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]butyl]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 11981724
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid?
The IUPAC name of 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid (CID 118156803) is 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid is CC(Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid?
The InChIKey is CTKKDWGFDUTOFX-FRBAZZNPSA-N. The full InChI is InChI=1S/C12H20N4O8/c1-4(11(22)23)14-7-9(15-12(24)16-10(7)21)13-2-5(18)8(20)6(19)3-17/h4-6,8,14,17-20H,2-3H2,1H3,(H,22,23)(H3,13,15,16,21,24)/t4?,5-,6+,8-/m0/s1.
What are the key properties of 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid?
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid has a molecular weight of 348.31 g/mol, XLogP of -3.56, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid is sourced from PubChem (CID 118156803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).