[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H28N7O17P3S — CID 162368817

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162368817) has the molecular formula C21H28N7O17P3S and a molecular weight of 775.48 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 162368817
• Molecular Formula: C21H28N7O17P3S
• Molecular Weight: 775.48 g/mol
• Exact Mass: 775.05
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NC(=O)c1ccc(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C21H28N7O17P3S/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(33,34)35)14(30)10(43-21)5-41-48(38,39)45-47(36,37)40-4-9-13(29)15(31)20(42-9)27-3-8(18(23)32)1-2-11(27)49/h1-3,6-7,9-10,13-16,20-21,29-31H,4-5H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: LNAXYWKGHJKWAN-OZMHHCNCSA-N
• XLogP: -1.66
• TPSA: 365.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.48
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 162368817) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is NC(=O)c1ccc(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is LNAXYWKGHJKWAN-OZMHHCNCSA-N. The full InChI is InChI=1S/C21H28N7O17P3S/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(33,34)35)14(30)10(43-21)5-41-48(38,39)45-47(36,37)40-4-9-13(29)15(31)20(42-9)27-3-8(18(23)32)1-2-11(27)49/h1-3,6-7,9-10,13-16,20-21,29-31H,4-5H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10-,13-,14-,15-,16-,20-,21-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 775.48 g/mol, XLogP of -1.66, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(5-carbamoyl-2-sulfanylidene-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).