[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C33H35N3O8PS+ — CID 10675913

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 10675913) has the molecular formula C33H35N3O8PS+ and a molecular weight of 664.70 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 10675913
• Molecular Formula: C33H35N3O8PS+
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.19
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: CCC(=O)Nc1ccn([C@H]2C[C@H](O[P+](=O)S)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1
• InChI: InChI=1S/C33H34N3O8PS/c1-4-30(37)34-29-18-19-36(32(38)35-29)31-20-27(44-45(39)46)28(43-31)21-42-33(22-8-6-5-7-9-22,23-10-14-25(40-2)15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27-28,31H,4,20-21H2,1-3H3,(H-,34,35,37,38,39,46)/p+1/t27-,28+,31+/m0/s1
• InChIKey: LDYYBYCMMXMQFW-WTNLLYQRSA-O
• XLogP: 5.88
• TPSA: 127.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 10675913) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium is CCC(=O)Nc1ccn([C@H]2C[C@H](O[P+](=O)S)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is LDYYBYCMMXMQFW-WTNLLYQRSA-O. The full InChI is InChI=1S/C33H34N3O8PS/c1-4-30(37)34-29-18-19-36(32(38)35-29)31-20-27(44-45(39)46)28(43-31)21-42-33(22-8-6-5-7-9-22,23-10-14-25(40-2)15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27-28,31H,4,20-21H2,1-3H3,(H-,34,35,37,38,39,46)/p+1/t27-,28+,31+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 664.70 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 10675913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).