[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C19H26N6O21P4S — CID 10212909

About [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 10212909) has the molecular formula C19H26N6O21P4S and a molecular weight of 830.40 g/mol. Its IUPAC name is [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 10212909
• Molecular Formula: C19H26N6O21P4S
• Molecular Weight: 830.40 g/mol
• Exact Mass: 829.98
• IUPAC Name: [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5[nH]cnc(=S)c54)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C19H26N6O21P4S/c26-9-1-2-24(19(31)23-9)17-13(29)11(27)7(42-17)3-40-47(32,33)44-49(36,37)46-50(38,39)45-48(34,35)41-4-8-12(28)14(30)18(43-8)25-6-22-15-10(25)16(51)21-5-20-15/h1-2,5-8,11-14,17-18,27-30H,3-4H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,20,21,51)(H,23,26,31)/t7-,8?,11-,12?,13-,14?,17-,18?/m1/s1
• InChIKey: UHOSWYKJRDVJQD-DXBJRKCQSA-N
• XLogP: -2.24
• TPSA: 396.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.40
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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 [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 10212909) is [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5[nH]cnc(=S)c54)C(O)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is UHOSWYKJRDVJQD-DXBJRKCQSA-N. The full InChI is InChI=1S/C19H26N6O21P4S/c26-9-1-2-24(19(31)23-9)17-13(29)11(27)7(42-17)3-40-47(32,33)44-49(36,37)46-50(38,39)45-48(34,35)41-4-8-12(28)14(30)18(43-8)25-6-22-15-10(25)16(51)21-5-20-15/h1-2,5-8,11-14,17-18,27-30H,3-4H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,20,21,51)(H,23,26,31)/t7-,8?,11-,12?,13-,14?,17-,18?/m1/s1.

What are the key properties of [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 830.40 g/mol, XLogP of -2.24, 14 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 10212909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).