[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C22H33FN5O13P — CID 123147895

About [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 123147895) has the molecular formula C22H33FN5O13P and a molecular weight of 625.50 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 123147895
• Molecular Formula: C22H33FN5O13P
• Molecular Weight: 625.50 g/mol
• Exact Mass: 625.18
• IUPAC Name: [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1(CF)OC(n2cnc3c(N)ncnc32)C(C)(O)C1O
• InChI: InChI=1S/C22H33FN5O13P/c1-12(2)39-19(30)34-10-37-42(33,38-11-35-20(31)40-13(3)4)36-7-22(6-23)17(29)21(5,32)18(41-22)28-9-27-14-15(24)25-8-26-16(14)28/h8-9,12-13,17-18,29,32H,6-7,10-11H2,1-5H3,(H2,24,25,26)
• InChIKey: MRHGCNSNKFFGKI-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 235.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 123147895) is [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1(CF)OC(n2cnc3c(N)ncnc32)C(C)(O)C1O.

What is the InChIKey of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is MRHGCNSNKFFGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN5O13P/c1-12(2)39-19(30)34-10-37-42(33,38-11-35-20(31)40-13(3)4)36-7-22(6-23)17(29)21(5,32)18(41-22)28-9-27-14-15(24)25-8-26-16(14)28/h8-9,12-13,17-18,29,32H,6-7,10-11H2,1-5H3,(H2,24,25,26).

What are the key properties of [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 625.50 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(6-aminopurin-9-yl)-2-(fluoromethyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 123147895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).