2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid

C18H24N4O11 — CID 59441543

IUPAC2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid
SMILESCc1cn([C@@H]2O[C@H](C(=O)NCCCC(=O)NC(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O11/c1-7-6-22(18(32)21-14(7)28)16-12(27)11(26)13(33-16)15(29)19-4-2-3-9(23)20-8(17(30)31)5-10(24)25/h6,8,11-13,16,26-27H,2-5H2,1H3,(H,19,29)(H,20,23)(H,24,25)(H,30,31)(H,21,28,32)/t8?,11-,12+,13-,16+/m0/s1
InChIKeyGWRUVHGIQFDMAM-LUSXVDARSA-N
MW472.41 g/mol
LogP-3.60
Rot. Bonds10

About 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid

2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid (PubChem CID 59441543) has the molecular formula C18H24N4O11 and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid
PubChem CID59441543
Molecular FormulaC18H24N4O11
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Name2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid
SMILESCc1cn([C@@H]2O[C@H](C(=O)NCCCC(=O)NC(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H24N4O11/c1-7-6-22(18(32)21-14(7)28)16-12(27)11(26)13(33-16)15(29)19-4-2-3-9(23)20-8(17(30)31)5-10(24)25/h6,8,11-13,16,26-27H,2-5H2,1H3,(H,19,29)(H,20,23)(H,24,25)(H,30,31)(H,21,28,32)/t8?,11-,12+,13-,16+/m0/s1
InChIKeyGWRUVHGIQFDMAM-LUSXVDARSA-N
XLogP-3.60
TPSA237.35 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 5-3.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid?
The IUPAC name of 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid (CID 59441543) is 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid.
What is the SMILES notation for 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid?
The canonical SMILES for 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid is Cc1cn([C@@H]2O[C@H](C(=O)NCCCC(=O)NC(CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid?
The InChIKey is GWRUVHGIQFDMAM-LUSXVDARSA-N. The full InChI is InChI=1S/C18H24N4O11/c1-7-6-22(18(32)21-14(7)28)16-12(27)11(26)13(33-16)15(29)19-4-2-3-9(23)20-8(17(30)31)5-10(24)25/h6,8,11-13,16,26-27H,2-5H2,1H3,(H,19,29)(H,20,23)(H,24,25)(H,30,31)(H,21,28,32)/t8?,11-,12+,13-,16+/m0/s1.
What are the key properties of 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid?
2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid has a molecular weight of 472.41 g/mol, XLogP of -3.60, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonyl]amino]butanoylamino]butanedioic acid is sourced from PubChem (CID 59441543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).