[[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

C30H38N2O15P2 — CID 10795023

About [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate

[[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (PubChem CID 10795023) has the molecular formula C30H38N2O15P2 and a molecular weight of 728.58 g/mol. Its IUPAC name is [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• PubChem CID: 10795023
• Molecular Formula: C30H38N2O15P2
• Molecular Weight: 728.58 g/mol
• Exact Mass: 728.17
• IUPAC Name: [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c3cccc(C(N)=O)c3)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2c1cccc(C(N)=O)c1
• InChI: InChI=1S/C30H38N2O15P2/c1-29(2)43-23-19(41-21(25(23)45-29)15-7-5-9-17(11-15)27(31)33)13-39-48(35,36)47-49(37,38)40-14-20-24-26(46-30(3,4)44-24)22(42-20)16-8-6-10-18(12-16)28(32)34/h5-12,19-26H,13-14H2,1-4H3,(H2,31,33)(H2,32,34)(H,35,36)(H,37,38)/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
• InChIKey: OOUSLYRTXWIHCH-FVWBIGPJSA-N
• XLogP: 2.76
• TPSA: 243.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The IUPAC name of [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate (CID 10795023) is [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](c3cccc(C(N)=O)c3)[C@@H]3OC(C)(C)O[C@@H]31)O[C@H]2c1cccc(C(N)=O)c1.

What is the InChIKey of [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

The InChIKey is OOUSLYRTXWIHCH-FVWBIGPJSA-N. The full InChI is InChI=1S/C30H38N2O15P2/c1-29(2)43-23-19(41-21(25(23)45-29)15-7-5-9-17(11-15)27(31)33)13-39-48(35,36)47-49(37,38)40-14-20-24-26(46-30(3,4)44-24)22(42-20)16-8-6-10-18(12-16)28(32)34/h5-12,19-26H,13-14H2,1-4H3,(H2,31,33)(H2,32,34)(H,35,36)(H,37,38)/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1.

What are the key properties of [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate?

[[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate has a molecular weight of 728.58 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3aS,4S,6R,6aR)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10795023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).