[1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate

C37H55N3O15P2 — CID 174074913

About [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate

[1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate (PubChem CID 174074913) has the molecular formula C37H55N3O15P2 and a molecular weight of 843.80 g/mol. Its IUPAC name is [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate
• PubChem CID: 174074913
• Molecular Formula: C37H55N3O15P2
• Molecular Weight: 843.80 g/mol
• Exact Mass: 843.31
• IUPAC Name: [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate
• SMILES: CC(C)C(OC(=O)C(C)(C)C)OP(=O)(OC(OC(=O)C(C)(C)C)C(C)C)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3noc4ccccc34)c2=O)CC1(C)C
• InChI: InChI=1S/C37H55N3O15P2/c1-22(2)30(50-32(42)35(5,6)7)53-57(47,54-31(23(3)4)51-33(43)36(8,9)10)55-56(45,46)48-21-27-37(11,12)19-29(49-27)39-18-17-28(41)40(34(39)44)20-25-24-15-13-14-16-26(24)52-38-25/h13-18,22-23,27,29-31H,19-21H2,1-12H3,(H,45,46)/t27-,29-,30?,31?,57?/m1/s1
• InChIKey: VGILRUBPAFVRPN-KBOGNTPTSA-N
• XLogP: 6.93
• TPSA: 223.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.80
LogP ≤ 5	6.93
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 [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate?

The IUPAC name of [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate (CID 174074913) is [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate is CC(C)C(OC(=O)C(C)(C)C)OP(=O)(OC(OC(=O)C(C)(C)C)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 [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate?

The InChIKey is VGILRUBPAFVRPN-KBOGNTPTSA-N. The full InChI is InChI=1S/C37H55N3O15P2/c1-22(2)30(50-32(42)35(5,6)7)53-57(47,54-31(23(3)4)51-33(43)36(8,9)10)55-56(45,46)48-21-27-37(11,12)19-29(49-27)39-18-17-28(41)40(34(39)44)20-25-24-15-13-14-16-26(24)52-38-25/h13-18,22-23,27,29-31H,19-21H2,1-12H3,(H,45,46)/t27-,29-,30?,31?,57?/m1/s1.

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

[1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate has a molecular weight of 843.80 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[(2S,5R)-5-[3-(1,2-benzoxazol-3-ylmethyl)-2,4-dioxopyrimidin-1-yl]-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[1-(2,2-dimethylpropanoyloxy)-2-methylpropoxy]phosphoryl]oxy-2-methylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174074913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).