5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid

C18H24N4O11 — CID 168890670

IUPAC5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)Nc1ccn(C2OC(COC(=O)CCCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C18H24N4O11/c19-8(17(29)30)6-11(23)20-10-4-5-22(18(31)21-10)16-15(28)14(27)9(33-16)7-32-13(26)3-1-2-12(24)25/h4-5,8-9,14-16,27-28H,1-3,6-7,19H2,(H,24,25)(H,29,30)(H,20,21,23,31)/t8-,9?,14?,15?,16?/m0/s1
InChIKeyPFWZHZWDBKVPJN-SJSQTXGJSA-N
MW472.41 g/mol
LogP-2.60
Rot. Bonds11

About 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid

5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid (PubChem CID 168890670) has the molecular formula C18H24N4O11 and a molecular weight of 472.41 g/mol. Its IUPAC name is 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
PubChem CID168890670
Molecular FormulaC18H24N4O11
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
SMILESN[C@@H](CC(=O)Nc1ccn(C2OC(COC(=O)CCCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O
InChIInChI=1S/C18H24N4O11/c19-8(17(29)30)6-11(23)20-10-4-5-22(18(31)21-10)16-15(28)14(27)9(33-16)7-32-13(26)3-1-2-12(24)25/h4-5,8-9,14-16,27-28H,1-3,6-7,19H2,(H,24,25)(H,29,30)(H,20,21,23,31)/t8-,9?,14?,15?,16?/m0/s1
InChIKeyPFWZHZWDBKVPJN-SJSQTXGJSA-N
XLogP-2.60
TPSA240.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.41
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 168890671
(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-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
(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
[3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 8-(hydroxyamino)-8-oxooctanoate
CID 76802981
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492744
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
(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
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-hydroxy-9-oxodecanoate
CID 58492713

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid (CID 168890670) is 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid is N[C@@H](CC(=O)Nc1ccn(C2OC(COC(=O)CCCC(=O)O)C(O)C2O)c(=O)n1)C(=O)O.
What is the InChIKey of 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is PFWZHZWDBKVPJN-SJSQTXGJSA-N. The full InChI is InChI=1S/C18H24N4O11/c19-8(17(29)30)6-11(23)20-10-4-5-22(18(31)21-10)16-15(28)14(27)9(33-16)7-32-13(26)3-1-2-12(24)25/h4-5,8-9,14-16,27-28H,1-3,6-7,19H2,(H,24,25)(H,29,30)(H,20,21,23,31)/t8-,9?,14?,15?,16?/m0/s1.
What are the key properties of 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid?
5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 472.41 g/mol, XLogP of -2.60, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 168890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).