[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C27H29N8O15P2- — CID 57368316

About [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 57368316) has the molecular formula C27H29N8O15P2- and a molecular weight of 767.52 g/mol. Its IUPAC name is [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

• Compound Name: [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• PubChem CID: 57368316
• Molecular Formula: C27H29N8O15P2-
• Molecular Weight: 767.52 g/mol
• Exact Mass: 767.12
• IUPAC Name: [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• SMILES: NC(=O)c1c[n+](C2OC(C(OP(=O)([O-])[O-])P(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)ccc1C(=O)c1ccncc1
• InChI: InChI=1S/C27H30N8O15P2/c28-22-15-24(32-9-31-22)35(10-33-15)26-19(39)17(37)14(48-26)8-47-51(42,43)27(50-52(44,45)46)21-18(38)20(40)25(49-21)34-6-3-12(13(7-34)23(29)41)16(36)11-1-4-30-5-2-11/h1-7,9-10,14,17-21,25-27,37-40H,8H2,(H6-,28,29,31,32,41,42,43,44,45,46)/p-1
• InChIKey: SXTMZZCMOSOUOF-UHFFFAOYSA-M
• XLogP: -4.27
• TPSA: 364.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.52
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The IUPAC name of [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 57368316) is [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

What is the SMILES notation for [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The canonical SMILES for [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is NC(=O)c1c[n+](C2OC(C(OP(=O)([O-])[O-])P(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)ccc1C(=O)c1ccncc1.

What is the InChIKey of [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The InChIKey is SXTMZZCMOSOUOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N8O15P2/c28-22-15-24(32-9-31-22)35(10-33-15)26-19(39)17(37)14(48-26)8-47-51(42,43)27(50-52(44,45)46)21-18(38)20(40)25(49-21)34-6-3-12(13(7-34)23(29)41)16(36)11-1-4-30-5-2-11/h1-7,9-10,14,17-21,25-27,37-40H,8H2,(H6-,28,29,31,32,41,42,43,44,45,46)/p-1.

What are the key properties of [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 767.52 g/mol, XLogP of -4.27, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-[5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 57368316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).