[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

C29H39N3O15P2 — CID 174074908

About [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 174074908) has the molecular formula C29H39N3O15P2 and a molecular weight of 731.58 g/mol. Its IUPAC name is [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
• PubChem CID: 174074908
• Molecular Formula: C29H39N3O15P2
• Molecular Weight: 731.58 g/mol
• Exact Mass: 731.19
• IUPAC Name: [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCOP(=O)(OCOC(=O)C(C)C)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3noc4ccccc34)c2=O)CC1(C)C
• InChI: InChI=1S/C29H39N3O15P2/c1-18(2)26(34)40-16-43-49(39,44-17-41-27(35)19(3)4)47-48(37,38)42-15-23-29(5,6)13-25(45-23)31-12-11-24(33)32(28(31)36)14-21-20-9-7-8-10-22(20)46-30-21/h7-12,18-19,23,25H,13-17H2,1-6H3,(H,37,38)/t23-,25-/m1/s1
• InChIKey: PTRHYZZXVCRXJZ-ILBGXUMGSA-N
• XLogP: 4.10
• TPSA: 223.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The IUPAC name of [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (CID 174074908) is [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOP(=O)(OCOC(=O)C(C)C)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3noc4ccccc34)c2=O)CC1(C)C.

What is the InChIKey of [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

The InChIKey is PTRHYZZXVCRXJZ-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H39N3O15P2/c1-18(2)26(34)40-16-43-49(39,44-17-41-27(35)19(3)4)47-48(37,38)42-15-23-29(5,6)13-25(45-23)31-12-11-24(33)32(28(31)36)14-21-20-9-7-8-10-22(20)46-30-21/h7-12,18-19,23,25H,13-17H2,1-6H3,(H,37,38)/t23-,25-/m1/s1.

What are the key properties of [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?

[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 731.58 g/mol, XLogP of 4.10, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 174074908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).