[(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C21H29N4O11PS — CID 10460779

About [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 10460779) has the molecular formula C21H29N4O11PS and a molecular weight of 576.52 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 10460779
• Molecular Formula: C21H29N4O11PS
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.13
• IUPAC Name: [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=S)n(C)c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H29N4O11PS/c1-10-6-24(20(29)22-18(10)28)17-5-13(14(8-26)34-17)36-37(31,32)33-9-15-12(27)4-16(35-15)25-7-11(2)19(38)23(3)21(25)30/h6-7,12-17,26-27H,4-5,8-9H2,1-3H3,(H,31,32)(H,22,28,29)/t12-,13-,14+,15+,16+,17+/m0/s1
• InChIKey: DATBTVXOZIFIHZ-ZDGDKENJSA-N
• XLogP: -0.49
• TPSA: 196.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 10460779) is [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=S)n(C)c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is DATBTVXOZIFIHZ-ZDGDKENJSA-N. The full InChI is InChI=1S/C21H29N4O11PS/c1-10-6-24(20(29)22-18(10)28)17-5-13(14(8-26)34-17)36-37(31,32)33-9-15-12(27)4-16(35-15)25-7-11(2)19(38)23(3)21(25)30/h6-7,12-17,26-27H,4-5,8-9H2,1-3H3,(H,31,32)(H,22,28,29)/t12-,13-,14+,15+,16+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 576.52 g/mol, XLogP of -0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 10460779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).