2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

C17H22N4O11 — CID 168890671

IUPAC2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1ccn(C2OC(COC(=O)CCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(22)19-9-3-4-21(17(30)20-9)15-14(27)13(26)8(32-15)6-31-12(25)2-1-11(23)24/h3-4,7-8,13-15,26-27H,1-2,5-6,18H2,(H,23,24)(H,28,29)(H,19,20,22,30)
InChIKeyCUORDXOIJZHBTH-UHFFFAOYSA-N
MW458.38 g/mol
LogP-2.99
Rot. Bonds10

About 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 168890671) has the molecular formula C17H22N4O11 and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
PubChem CID168890671
Molecular FormulaC17H22N4O11
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Name2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1ccn(C2OC(COC(=O)CCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(22)19-9-3-4-21(17(30)20-9)15-14(27)13(26)8(32-15)6-31-12(25)2-1-11(23)24/h3-4,7-8,13-15,26-27H,1-2,5-6,18H2,(H,23,24)(H,28,29)(H,19,20,22,30)
InChIKeyCUORDXOIJZHBTH-UHFFFAOYSA-N
XLogP-2.99
TPSA240.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.38
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 168890670
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075241
(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 170600554
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(2S)-2-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075243
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 155606814
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
CID 76802981
CID 155606810
CID 155606810
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492744

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (CID 168890671) is 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is NC(CC(=O)Nc1ccn(C2OC(COC(=O)CCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O.
What is the InChIKey of 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is CUORDXOIJZHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(22)19-9-3-4-21(17(30)20-9)15-14(27)13(26)8(32-15)6-31-12(25)2-1-11(23)24/h3-4,7-8,13-15,26-27H,1-2,5-6,18H2,(H,23,24)(H,28,29)(H,19,20,22,30).
What are the key properties of 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 458.38 g/mol, XLogP of -2.99, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 168890671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).