[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium

C30H30N3O6PS2 — CID 10556865

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium (PubChem CID 10556865) has the molecular formula C30H30N3O6PS2 and a molecular weight of 623.69 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium
• PubChem CID: 10556865
• Molecular Formula: C30H30N3O6PS2
• Molecular Weight: 623.69 g/mol
• Exact Mass: 623.13
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2O[P+](=S)[S-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H30N3O6PS2/c1-35-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(36-2)15-11-22)37-19-26-25(39-40(41)42)18-28(38-26)33-17-16-27(31)32-29(33)34/h3-17,25-26,28H,18-19H2,1-2H3,(H2,31,32,34)/t25-,26+,28+/m0/s1
• InChIKey: MEFOCMZJSFCXFN-ZRRKCSAHSA-N
• XLogP: 4.84
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', '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-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium (CID 10556865) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2O[P+](=S)[S-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium?

The InChIKey is MEFOCMZJSFCXFN-ZRRKCSAHSA-N. The full InChI is InChI=1S/C30H30N3O6PS2/c1-35-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(36-2)15-11-22)37-19-26-25(39-40(41)42)18-28(38-26)33-17-16-27(31)32-29(33)34/h3-17,25-26,28H,18-19H2,1-2H3,(H2,31,32,34)/t25-,26+,28+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium has a molecular weight of 623.69 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylidene-sulfidophosphanium is sourced from PubChem (CID 10556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).