[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

C25H36N7O13PS — CID 74316213

About [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 74316213) has the molecular formula C25H36N7O13PS and a molecular weight of 705.64 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• PubChem CID: 74316213
• Molecular Formula: C25H36N7O13PS
• Molecular Weight: 705.64 g/mol
• Exact Mass: 705.18
• IUPAC Name: [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
• SMILES: COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1N1CCC(=O)NC1=O
• InChI: InChI=1S/C25H36N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h9-10,12-15,17,19-20,23,33-34H,4-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)
• InChIKey: LDADYTYZURDREM-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 258.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.64
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate (CID 74316213) is [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1N1CCC(=O)NC1=O.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

The InChIKey is LDADYTYZURDREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h9-10,12-15,17,19-20,23,33-34H,4-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36).

What are the key properties of [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate?

[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 705.64 g/mol, XLogP of 0.49, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 74316213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).