3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C43H43N4O10PS — CID 170329082

About 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile

3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 170329082) has the molecular formula C43H43N4O10PS and a molecular weight of 838.88 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile
• PubChem CID: 170329082
• Molecular Formula: C43H43N4O10PS
• Molecular Weight: 838.88 g/mol
• Exact Mass: 838.24
• IUPAC Name: 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]cc(C#N)c3=O)C[C@@H]2O[P@@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H43N4O10PS/c1-52-33-19-15-31(16-20-33)43(30-10-5-3-6-11-30,32-17-21-34(53-2)22-18-32)54-27-38-37(24-40(55-38)47-41(48)29(25-44)26-45-42(47)49)56-58-46-23-9-14-36(46)39(57-58)28-59(50,51)35-12-7-4-8-13-35/h3-8,10-13,15-22,26,36-40H,9,14,23-24,27-28H2,1-2H3,(H,45,49)/t36-,37-,38+,39+,40+,58-/m0/s1
• InChIKey: YPQIFPHDNFIHAH-BDADSKSLSA-N
• XLogP: 5.67
• TPSA: 171.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 170329082) is 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]cc(C#N)c3=O)C[C@@H]2O[P@@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile?

The InChIKey is YPQIFPHDNFIHAH-BDADSKSLSA-N. The full InChI is InChI=1S/C43H43N4O10PS/c1-52-33-19-15-31(16-20-33)43(30-10-5-3-6-11-30,32-17-21-34(53-2)22-18-32)54-27-38-37(24-40(55-38)47-41(48)29(25-44)26-45-42(47)49)56-58-46-23-9-14-36(46)39(57-58)28-59(50,51)35-12-7-4-8-13-35/h3-8,10-13,15-22,26,36-40H,9,14,23-24,27-28H2,1-2H3,(H,45,49)/t36-,37-,38+,39+,40+,58-/m0/s1.

What are the key properties of 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile?

3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 838.88 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S,5R)-4-[[(1S,3S,3aS)-3-(benzenesulfonylmethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 170329082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).