[[(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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate

C23H30N2O12P2 — CID 58714057

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate

[[(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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate (PubChem CID 58714057) has the molecular formula C23H30N2O12P2 and a molecular weight of 588.44 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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate.

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate
• PubChem CID: 58714057
• Molecular Formula: C23H30N2O12P2
• Molecular Weight: 588.44 g/mol
• Exact Mass: 588.13
• 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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3CCCCC3)C3OC(Cc4ccccc4)O[C@@H]32)c(=O)[nH]1
• InChI: InChI=1S/C23H30N2O12P2/c26-18-11-12-25(23(27)24-18)22-21-20(34-19(35-21)13-15-7-3-1-4-8-15)17(33-22)14-32-38(28,29)37-39(30,31)36-16-9-5-2-6-10-16/h1,3-4,7-8,11-12,16-17,19-22H,2,5-6,9-10,13-14H2,(H,28,29)(H,30,31)(H,24,26,27)/t17-,19?,20?,21+,22-/m1/s1
• InChIKey: JYHCILVHTCHXKP-XUWGEKFYSA-N
• XLogP: 2.37
• TPSA: 184.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.44
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate?

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate (CID 58714057) 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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate.

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate?

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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3CCCCC3)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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate?

The InChIKey is JYHCILVHTCHXKP-XUWGEKFYSA-N. The full InChI is InChI=1S/C23H30N2O12P2/c26-18-11-12-25(23(27)24-18)22-21-20(34-19(35-21)13-15-7-3-1-4-8-15)17(33-22)14-32-38(28,29)37-39(30,31)36-16-9-5-2-6-10-16/h1,3-4,7-8,11-12,16-17,19-22H,2,5-6,9-10,13-14H2,(H,28,29)(H,30,31)(H,24,26,27)/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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate?

[[(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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate has a molecular weight of 588.44 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-hydroxyphosphoryl] cyclohexyl hydrogen phosphate is sourced from PubChem (CID 58714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).