[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate

C37H40N4O10P- — CID 135759417

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate (PubChem CID 135759417) has the molecular formula C37H40N4O10P- and a molecular weight of 731.72 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate
• PubChem CID: 135759417
• Molecular Formula: C37H40N4O10P-
• Molecular Weight: 731.72 g/mol
• Exact Mass: 731.25
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)([O-])O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H41N4O10P/c1-22(2)34(42)39-36-38-33-32(35(43)40-36)23(3)20-41(33)31-19-29(51-52(44,45)46)30(50-31)21-49-37(24-9-7-6-8-10-24,25-11-15-27(47-4)16-12-25)26-13-17-28(48-5)18-14-26/h6-18,20,22,29-31H,19,21H2,1-5H3,(H2,44,45,46)(H2,38,39,40,42,43)/p-1/t29-,30+,31+/m0/s1
• InChIKey: YNTMZIJQJYQWLV-OJDZSJEKSA-M
• XLogP: 4.79
• TPSA: 186.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate (CID 135759417) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)([O-])O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate?

The InChIKey is YNTMZIJQJYQWLV-OJDZSJEKSA-M. The full InChI is InChI=1S/C37H41N4O10P/c1-22(2)34(42)39-36-38-33-32(35(43)40-36)23(3)20-41(33)31-19-29(51-52(44,45)46)30(50-31)21-49-37(24-9-7-6-8-10-24,25-11-15-27(47-4)16-12-25)26-13-17-28(48-5)18-14-26/h6-18,20,22,29-31H,19,21H2,1-5H3,(H2,44,45,46)(H2,38,39,40,42,43)/p-1/t29-,30+,31+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate has a molecular weight of 731.72 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2-(2-methylpropanoylamino)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 135759417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).