9-[(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]-6-(dimethylamino)-7H-purin-8-one

C45H49N6O9PS — CID 170329096

About 9-[(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]-6-(dimethylamino)-7H-purin-8-one

9-[(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]-6-(dimethylamino)-7H-purin-8-one (PubChem CID 170329096) has the molecular formula C45H49N6O9PS and a molecular weight of 880.96 g/mol. Its IUPAC name is 9-[(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]-6-(dimethylamino)-7H-purin-8-one.

Molecular Properties

• Compound Name: 9-[(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]-6-(dimethylamino)-7H-purin-8-one
• PubChem CID: 170329096
• Molecular Formula: C45H49N6O9PS
• Molecular Weight: 880.96 g/mol
• Exact Mass: 880.30
• IUPAC Name: 9-[(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]-6-(dimethylamino)-7H-purin-8-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(N(C)C)ncnc43)C[C@@H]2O[P@@]2O[C@H](CS(=O)(=O)c3ccccc3)[C@@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H49N6O9PS/c1-49(2)42-41-43(47-29-46-42)51(44(52)48-41)40-26-37(59-61-50-25-11-16-36(50)39(60-61)28-62(53,54)35-14-9-6-10-15-35)38(58-40)27-57-45(30-12-7-5-8-13-30,31-17-21-33(55-3)22-18-31)32-19-23-34(56-4)24-20-32/h5-10,12-15,17-24,29,36-40H,11,16,25-28H2,1-4H3,(H,48,52)/t36-,37-,38+,39+,40+,61-/m0/s1
• InChIKey: PJQLBFZKBAXHSA-XVMMQZJCSA-N
• XLogP: 6.45
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.96
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 9-[(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]-6-(dimethylamino)-7H-purin-8-one?

The IUPAC name of 9-[(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]-6-(dimethylamino)-7H-purin-8-one (CID 170329096) is 9-[(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]-6-(dimethylamino)-7H-purin-8-one.

What is the SMILES notation for 9-[(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]-6-(dimethylamino)-7H-purin-8-one?

The canonical SMILES for 9-[(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]-6-(dimethylamino)-7H-purin-8-one is COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(N(C)C)ncnc43)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 9-[(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]-6-(dimethylamino)-7H-purin-8-one?

The InChIKey is PJQLBFZKBAXHSA-XVMMQZJCSA-N. The full InChI is InChI=1S/C45H49N6O9PS/c1-49(2)42-41-43(47-29-46-42)51(44(52)48-41)40-26-37(59-61-50-25-11-16-36(50)39(60-61)28-62(53,54)35-14-9-6-10-15-35)38(58-40)27-57-45(30-12-7-5-8-13-30,31-17-21-33(55-3)22-18-31)32-19-23-34(56-4)24-20-32/h5-10,12-15,17-24,29,36-40H,11,16,25-28H2,1-4H3,(H,48,52)/t36-,37-,38+,39+,40+,61-/m0/s1.

What are the key properties of 9-[(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]-6-(dimethylamino)-7H-purin-8-one?

9-[(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]-6-(dimethylamino)-7H-purin-8-one has a molecular weight of 880.96 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(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]-6-(dimethylamino)-7H-purin-8-one is sourced from PubChem (CID 170329096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).