propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

C27H30F3N6O8P — CID 137047529

About propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (PubChem CID 137047529) has the molecular formula C27H30F3N6O8P and a molecular weight of 654.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• PubChem CID: 137047529
• Molecular Formula: C27H30F3N6O8P
• Molecular Weight: 654.54 g/mol
• Exact Mass: 654.18
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1F)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C27H30F3N6O8P/c1-13(2)42-24(39)14(3)35-45(40,44-17-9-8-15-6-4-5-7-16(15)10-17)41-11-27(25(29)30)20(28)19(37)23(43-27)36-12-32-18-21(36)33-26(31)34-22(18)38/h4-10,12-14,19-20,23,25,37H,11H2,1-3H3,(H,35,40)(H3,31,33,34,38)
• InChIKey: GTTKAMFNUIWUOX-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 192.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate (CID 137047529) is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1F)Oc1ccc2ccccc2c1.

What is the InChIKey of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

The InChIKey is GTTKAMFNUIWUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N6O8P/c1-13(2)42-24(39)14(3)35-45(40,44-17-9-8-15-6-4-5-7-16(15)10-17)41-11-27(25(29)30)20(28)19(37)23(43-27)36-12-32-18-21(36)33-26(31)34-22(18)38/h4-10,12-14,19-20,23,25,37H,11H2,1-3H3,(H,35,40)(H3,31,33,34,38).

What are the key properties of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate has a molecular weight of 654.54 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137047529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).