(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

C18H29N4O10P — CID 91267415

IUPAC(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCC
InChIInChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15+,17-/m1/s1
InChIKeyZSWHPAZLBPPJLA-WBTNSWJXSA-N
MW492.42 g/mol
LogP-1.61
Rot. Bonds12

About (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 91267415) has the molecular formula C18H29N4O10P and a molecular weight of 492.42 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID91267415
Molecular FormulaC18H29N4O10P
Molecular Weight492.42 g/mol
Exact Mass492.16
IUPAC Name(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCC
InChIInChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15+,17-/m1/s1
InChIKeyZSWHPAZLBPPJLA-WBTNSWJXSA-N
XLogP-1.61
TPSA198.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 90939021
(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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 51361654
2-[3-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 59441556
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]propanamide
CID 91580310
[3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
CID 102593922
[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-ethoxyphosphinic acid
CID 175676252
(2S,3S,4S,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131877386
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
CID 88939636
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 91267415) is (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)OCC.
What is the InChIKey of (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is ZSWHPAZLBPPJLA-WBTNSWJXSA-N. The full InChI is InChI=1S/C18H29N4O10P/c1-3-30-33(29,31-4-2)10-20-11(23)6-5-8-19-16(27)15-13(25)14(26)17(32-15)22-9-7-12(24)21-18(22)28/h7,9,13-15,17,25-26H,3-6,8,10H2,1-2H3,(H,19,27)(H,20,23)(H,21,24,28)/t13-,14+,15+,17-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 492.42 g/mol, XLogP of -1.61, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-N-[4-(diethoxyphosphorylmethylamino)-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 91267415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).