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

C24H33N4O10P — CID 90939021

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

(2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 90939021) has the molecular formula C24H33N4O10P and a molecular weight of 568.52 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 90939021
• Molecular Formula: C24H33N4O10P
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.19
• IUPAC Name: (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCOP(=O)(Cc1ccc(NC(=O)CCCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)cc1)OCC
• InChI: InChI=1S/C24H33N4O10P/c1-3-36-39(35,37-4-2)14-15-7-9-16(10-8-15)26-17(29)6-5-12-25-22(33)21-19(31)20(32)23(38-21)28-13-11-18(30)27-24(28)34/h7-11,13,19-21,23,31-32H,3-6,12,14H2,1-2H3,(H,25,33)(H,26,29)(H,27,30,34)/t19-,20+,21+,23-/m1/s1
• InChIKey: OISCPADSGWNNAX-BESBDSHLSA-N
• XLogP: 0.46
• TPSA: 198.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 90939021) is (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-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-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(Cc1ccc(NC(=O)CCCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)cc1)OCC.

What is the InChIKey of (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is OISCPADSGWNNAX-BESBDSHLSA-N. The full InChI is InChI=1S/C24H33N4O10P/c1-3-36-39(35,37-4-2)14-15-7-9-16(10-8-15)26-17(29)6-5-12-25-22(33)21-19(31)20(32)23(38-21)28-13-11-18(30)27-24(28)34/h7-11,13,19-21,23,31-32H,3-6,12,14H2,1-2H3,(H,25,33)(H,26,29)(H,27,30,34)/t19-,20+,21+,23-/m1/s1.

What are the key properties of (2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3R,4S,5R)-N-[4-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 0.46, 13 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-[4-(diethoxyphosphorylmethyl)anilino]-4-oxobutyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 90939021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).