(2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

C20H34N4O13P2 — CID 87466681

About (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 87466681) has the molecular formula C20H34N4O13P2 and a molecular weight of 600.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 87466681
• Molecular Formula: C20H34N4O13P2
• Molecular Weight: 600.45 g/mol
• Exact Mass: 600.16
• IUPAC Name: (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCOP(=O)(OCC)C(NC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)P(=O)(OCC)OCC
• InChI: InChI=1S/C20H34N4O13P2/c1-5-33-38(31,34-6-2)20(39(32,35-7-3)36-8-4)23-13(26)11-21-17(29)16-14(27)15(28)18(37-16)24-10-9-12(25)22-19(24)30/h9-10,14-16,18,20,27-28H,5-8,11H2,1-4H3,(H,21,29)(H,23,26)(H,22,25,30)/t14-,15+,16+,18-/m1/s1
• InChIKey: WMWRMXAIMHDCCY-MUQADHOPSA-N
• XLogP: -0.80
• TPSA: 233.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.45
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 87466681) is (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(OCC)C(NC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)P(=O)(OCC)OCC.

What is the InChIKey of (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is WMWRMXAIMHDCCY-MUQADHOPSA-N. The full InChI is InChI=1S/C20H34N4O13P2/c1-5-33-38(31,34-6-2)20(39(32,35-7-3)36-8-4)23-13(26)11-21-17(29)16-14(27)15(28)18(37-16)24-10-9-12(25)22-19(24)30/h9-10,14-16,18,20,27-28H,5-8,11H2,1-4H3,(H,21,29)(H,23,26)(H,22,25,30)/t14-,15+,16+,18-/m1/s1.

What are the key properties of (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 600.45 g/mol, XLogP of -0.80, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-N-[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 87466681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).