[(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium

C39H47N3O10PS+ — CID 88956212

About [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium

[(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium (PubChem CID 88956212) has the molecular formula C39H47N3O10PS+ and a molecular weight of 780.86 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
• PubChem CID: 88956212
• Molecular Formula: C39H47N3O10PS+
• Molecular Weight: 780.86 g/mol
• Exact Mass: 780.27
• IUPAC Name: [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium
• SMILES: CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)C(C)(O)[C@H]1O
• InChI: InChI=1S/C39H46N3O10PS/c1-7-37(2,3)35(44)54-24-23-50-53(47)51-25-31-33(43)38(4,46)34(52-31)42-22-21-32(40-36(42)45)41-39(26-11-9-8-10-12-26,27-13-17-29(48-5)18-14-27)28-15-19-30(49-6)20-16-28/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3/p+1/t31-,33+,34-,38?/m1/s1
• InChIKey: ZXMQKCDCSGKUNO-UXASYQCQSA-O
• XLogP: 6.06
• TPSA: 167.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.86
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium (CID 88956212) is [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium is CCC(C)(C)C(=O)SCCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)C(C)(O)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

The InChIKey is ZXMQKCDCSGKUNO-UXASYQCQSA-O. The full InChI is InChI=1S/C39H46N3O10PS/c1-7-37(2,3)35(44)54-24-23-50-53(47)51-25-31-33(43)38(4,46)34(52-31)42-22-21-32(40-36(42)45)41-39(26-11-9-8-10-12-26,27-13-17-29(48-5)18-14-27)28-15-19-30(49-6)20-16-28/h8-22,31,33-34,43,46H,7,23-25H2,1-6H3/p+1/t31-,33+,34-,38?/m1/s1.

What are the key properties of [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium?

[(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium has a molecular weight of 780.86 g/mol, XLogP of 6.06, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium is sourced from PubChem (CID 88956212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).