1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H31F2N2O8P — CID 10031919

About 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10031919) has the molecular formula C31H31F2N2O8P and a molecular weight of 628.57 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10031919
• Molecular Formula: C31H31F2N2O8P
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.18
• IUPAC Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H31F2N2O8P/c1-20-18-35(30(37)34-29(20)36)28-17-26(27(42-28)19-41-44(32,33)38)43-31(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,34,36,37)/t26-,27+,28+/m0/s1
• InChIKey: XGVZIDPROWONBR-UPRLRBBYSA-N
• XLogP: 5.59
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10031919) is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is XGVZIDPROWONBR-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H31F2N2O8P/c1-20-18-35(30(37)34-29(20)36)28-17-26(27(42-28)19-41-44(32,33)38)43-31(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,26-28H,17,19H2,1-3H3,(H,34,36,37)/t26-,27+,28+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 628.57 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(difluorophosphoryloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10031919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).