9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one

C43H44N5O9PS — CID 174053595

About 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one

9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one (PubChem CID 174053595) has the molecular formula C43H44N5O9PS and a molecular weight of 837.89 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one
• PubChem CID: 174053595
• Molecular Formula: C43H44N5O9PS
• Molecular Weight: 837.89 g/mol
• Exact Mass: 837.26
• IUPAC Name: 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C[C@@H]2O[P@@]2O[C@@H](CS(=O)(=O)c3ccccc3)[C@H]3CCCN32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C43H44N5O9PS/c1-52-32-19-15-30(16-20-32)43(29-10-5-3-6-11-29,31-17-21-33(53-2)22-18-31)54-25-37-36(24-39(55-37)47-28-46-40-41(47)44-27-45-42(40)49)56-58-48-23-9-14-35(48)38(57-58)26-59(50,51)34-12-7-4-8-13-34/h3-8,10-13,15-22,27-28,35-39H,9,14,23-26H2,1-2H3,(H,44,45,49)/t35-,36+,37-,38+,39-,58+/m1/s1
• InChIKey: PDEBEYOPJNCXIZ-JURPRBDNSA-N
• XLogP: 6.38
• TPSA: 156.33 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	837.89
LogP ≤ 5	6.38
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 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one (CID 174053595) is 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)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,3R,3aR)-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]-1H-purin-6-one?

The InChIKey is PDEBEYOPJNCXIZ-JURPRBDNSA-N. The full InChI is InChI=1S/C43H44N5O9PS/c1-52-32-19-15-30(16-20-32)43(29-10-5-3-6-11-29,31-17-21-33(53-2)22-18-31)54-25-37-36(24-39(55-37)47-28-46-40-41(47)44-27-45-42(40)49)56-58-48-23-9-14-35(48)38(57-58)26-59(50,51)34-12-7-4-8-13-34/h3-8,10-13,15-22,27-28,35-39H,9,14,23-26H2,1-2H3,(H,44,45,49)/t35-,36+,37-,38+,39-,58+/m1/s1.

What are the key properties of 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one?

9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one has a molecular weight of 837.89 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-[[(1S,3R,3aR)-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]-1H-purin-6-one is sourced from PubChem (CID 174053595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).