[[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid

C20H27IN2O17P4 — CID 58713969

About [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid

[[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid (PubChem CID 58713969) has the molecular formula C20H27IN2O17P4 and a molecular weight of 818.23 g/mol. Its IUPAC name is [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid.

Molecular Properties

• Compound Name: [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid
• PubChem CID: 58713969
• Molecular Formula: C20H27IN2O17P4
• Molecular Weight: 818.23 g/mol
• Exact Mass: 817.93
• IUPAC Name: [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid
• SMILES: CCCCC1OC2[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccccc3I)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1
• InChI: InChI=1S/C20H27IN2O17P4/c1-2-3-8-16-36-17-13(35-19(18(17)37-16)23-10-9-15(24)22-20(23)25)11-34-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)14-7-5-4-6-12(14)21/h4-7,9-10,13,16-19H,2-3,8,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,22,24,25)/t13-,16?,17?,18+,19-/m1/s1
• InChIKey: NRJICVOHFGMOKS-GSYOECPHSA-N
• XLogP: 2.22
• TPSA: 268.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.23
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid?

The IUPAC name of [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid (CID 58713969) is [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid.

What is the SMILES notation for [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid?

The canonical SMILES for [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid is CCCCC1OC2[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)c3ccccc3I)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1.

What is the InChIKey of [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid?

The InChIKey is NRJICVOHFGMOKS-GSYOECPHSA-N. The full InChI is InChI=1S/C20H27IN2O17P4/c1-2-3-8-16-36-17-13(35-19(18(17)37-16)23-10-9-15(24)22-20(23)25)11-34-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)14-7-5-4-6-12(14)21/h4-7,9-10,13,16-19H,2-3,8,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,22,24,25)/t13-,16?,17?,18+,19-/m1/s1.

What are the key properties of [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid?

[[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid has a molecular weight of 818.23 g/mol, XLogP of 2.22, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(3aS,4R,6R)-2-butyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-iodophenyl)phosphinic acid is sourced from PubChem (CID 58713969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).