[[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate

C23H21ClN2O17P4-4 — CID 59812700

About [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate

[[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate (PubChem CID 59812700) has the molecular formula C23H21ClN2O17P4-4 and a molecular weight of 756.77 g/mol. Its IUPAC name is [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate.

Molecular Properties

• Compound Name: [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate
• PubChem CID: 59812700
• Molecular Formula: C23H21ClN2O17P4-4
• Molecular Weight: 756.77 g/mol
• Exact Mass: 755.95
• IUPAC Name: [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])c3ccc(Cl)cc3)C3OC(Cc4ccccc4)O[C@@H]32)c(=O)[nH]1
• InChI: InChI=1S/C23H25ClN2O17P4/c24-15-6-8-16(9-7-15)44(29,30)41-46(33,34)43-47(35,36)42-45(31,32)37-13-17-20-21(22(38-17)26-11-10-18(27)25-23(26)28)40-19(39-20)12-14-4-2-1-3-5-14/h1-11,17,19-22H,12-13H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,25,27,28)/p-4/t17-,19?,20?,21+,22-/m1/s1
• InChIKey: IFZCFEWORIYZQS-XUWGEKFYSA-J
• XLogP: -0.21
• TPSA: 279.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.77
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate?

The IUPAC name of [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate (CID 59812700) is [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate.

What is the SMILES notation for [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate?

The canonical SMILES for [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])c3ccc(Cl)cc3)C3OC(Cc4ccccc4)O[C@@H]32)c(=O)[nH]1.

What is the InChIKey of [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate?

The InChIKey is IFZCFEWORIYZQS-XUWGEKFYSA-J. The full InChI is InChI=1S/C23H25ClN2O17P4/c24-15-6-8-16(9-7-15)44(29,30)41-46(33,34)43-47(35,36)42-45(31,32)37-13-17-20-21(22(38-17)26-11-10-18(27)25-23(26)28)40-19(39-20)12-14-4-2-1-3-5-14/h1-11,17,19-22H,12-13H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,25,27,28)/p-4/t17-,19?,20?,21+,22-/m1/s1.

What are the key properties of [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate?

[[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate has a molecular weight of 756.77 g/mol, XLogP of -0.21, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(3aS,4R,6R)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-chlorophenyl)phosphinate is sourced from PubChem (CID 59812700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).