2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid

C16H20N4O11 — CID 59441556

IUPAC2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C16H20N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h2,4,6,10-12,14,25-26H,1,3,5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10-,11+,12-,14+/m0/s1
InChIKeyOKJDMIDEVSVUQH-YMHXUKHSSA-N
MW444.35 g/mol
LogP-4.29
Rot. Bonds9

About 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid

2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid (PubChem CID 59441556) has the molecular formula C16H20N4O11 and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
PubChem CID59441556
Molecular FormulaC16H20N4O11
Molecular Weight444.35 g/mol
Exact Mass444.11
IUPAC Name2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C16H20N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h2,4,6,10-12,14,25-26H,1,3,5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10-,11+,12-,14+/m0/s1
InChIKeyOKJDMIDEVSVUQH-YMHXUKHSSA-N
XLogP-4.29
TPSA237.35 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[[(2S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 71156791
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 51361654
(2S,3S,4S,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131877386
(2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 87466681
(2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 90939021
(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 51361641
(2S)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-(undecanoylamino)acetic acid
CID 171358386
(2S,3S)-N-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-[2-[[(2S,3S)-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethyl]-2,3-dihydroxybutanediamide
CID 171348003
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid (CID 59441556) is 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid is O=C(O)CC(NC(=O)CCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
The InChIKey is OKJDMIDEVSVUQH-YMHXUKHSSA-N. The full InChI is InChI=1S/C16H20N4O11/c21-7(18-6(15(28)29)5-9(23)24)1-3-17-13(27)12-10(25)11(26)14(31-12)20-4-2-8(22)19-16(20)30/h2,4,6,10-12,14,25-26H,1,3,5H2,(H,17,27)(H,18,21)(H,23,24)(H,28,29)(H,19,22,30)/t6?,10-,11+,12-,14+/m0/s1.
What are the key properties of 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid?
2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid has a molecular weight of 444.35 g/mol, XLogP of -4.29, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 59441556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).