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

C24H33N4O11P — CID 91580310

About 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

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 (PubChem CID 91580310) has the molecular formula C24H33N4O11P and a molecular weight of 584.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91580310
• Molecular Formula: C24H33N4O11P
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.19
• IUPAC Name: 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
• SMILES: CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)C(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
• InChI: InChI=1S/C24H33N4O11P/c1-3-37-40(36,38-4-2)13-14-5-7-15(8-6-14)26-16(29)9-11-25-22(34)20(33)21-18(31)19(32)23(39-21)28-12-10-17(30)27-24(28)35/h5-8,10,12,18-21,23,31-33H,3-4,9,11,13H2,1-2H3,(H,25,34)(H,26,29)(H,27,30,35)/t18-,19+,20?,21-,23+/m0/s1
• InChIKey: WBYVXAUWNLIIGT-MOBLKYNXSA-N
• XLogP: -0.57
• TPSA: 218.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)C(O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC.

What is the InChIKey of 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?

The InChIKey is WBYVXAUWNLIIGT-MOBLKYNXSA-N. The full InChI is InChI=1S/C24H33N4O11P/c1-3-37-40(36,38-4-2)13-14-5-7-15(8-6-14)26-16(29)9-11-25-22(34)20(33)21-18(31)19(32)23(39-21)28-12-10-17(30)27-24(28)35/h5-8,10,12,18-21,23,31-33H,3-4,9,11,13H2,1-2H3,(H,25,34)(H,26,29)(H,27,30,35)/t18-,19+,20?,21-,23+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 584.52 g/mol, XLogP of -0.57, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91580310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).