[[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

C27H30N8O15P2 — CID 3770

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 3770) has the molecular formula C27H30N8O15P2 and a molecular weight of 768.53 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: 3770
• Molecular Formula: C27H30N8O15P2
• Molecular Weight: 768.53 g/mol
• Exact Mass: 768.13
• 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(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)ccc1C(=O)c1ccncc1
• InChI: InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)
• InChIKey: SURAWYIAXPVHGO-UHFFFAOYSA-N
• XLogP: -3.02
• TPSA: 351.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.53
LogP ≤ 5	-3.02
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 3770) 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(COP(=O)([O-])OP(=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 SURAWYIAXPVHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45).

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 768.53 g/mol, XLogP of -3.02, 13 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 3770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).