2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid

C13H17N3O8 — CID 126586962

IUPAC2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid
SMILESNC(CCn1c(=O)c#cn(C2OC(CO)C(O)C2O)c1=O)C(=O)O
InChIInChI=1S/C13H17N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22)
InChIKeyUUDABMUSSLWEMS-UHFFFAOYSA-N
MW343.29 g/mol
LogP-3.98
Rot. Bonds6

About 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid

2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid (PubChem CID 126586962) has the molecular formula C13H17N3O8 and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid
PubChem CID126586962
Molecular FormulaC13H17N3O8
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid
SMILESNC(CCn1c(=O)c#cn(C2OC(CO)C(O)C2O)c1=O)C(=O)O
InChIInChI=1S/C13H17N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22)
InChIKeyUUDABMUSSLWEMS-UHFFFAOYSA-N
XLogP-3.98
TPSA177.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 5-3.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[3-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butanoic acid
CID 118476569
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 142648969
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
CID 174676571
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155355915
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(Z)-[(2S)-2-amino-2-carboxyethyl]-hydroxyimino-oxidoazanium;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 135528861
(2S)-2-amino-3-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]propanoic acid
CID 11439197

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid?
The IUPAC name of 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid (CID 126586962) is 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid?
The canonical SMILES for 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid is NC(CCn1c(=O)c#cn(C2OC(CO)C(O)C2O)c1=O)C(=O)O.
What is the InChIKey of 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid?
The InChIKey is UUDABMUSSLWEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22).
What are the key properties of 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid?
2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid has a molecular weight of 343.29 g/mol, XLogP of -3.98, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-4,5-didehydropyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 126586962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).