propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate

C27H31F2N6O8PS — CID 137162023

About propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (PubChem CID 137162023) has the molecular formula C27H31F2N6O8PS and a molecular weight of 668.62 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 137162023
• Molecular Formula: C27H31F2N6O8PS
• Molecular Weight: 668.62 g/mol
• Exact Mass: 668.16
• IUPAC Name: propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C27H31F2N6O8PS/c1-13(2)41-24(39)14(3)34-44(45,43-17-9-8-15-6-4-5-7-16(15)10-17)40-11-27(25(28)29)20(37)19(36)23(42-27)35-12-31-18-21(35)32-26(30)33-22(18)38/h4-10,12-14,19-20,23,25,36-37H,11H2,1-3H3,(H,34,45)(H3,30,32,33,38)
• InChIKey: IURITKVCGLTNGI-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 196.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate (CID 137162023) is propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)C(C)NP(=S)(OCC1(C(F)F)OC(n2cnc3c(=O)[nH]c(N)nc32)C(O)C1O)Oc1ccc2ccccc2c1.

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

The InChIKey is IURITKVCGLTNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N6O8PS/c1-13(2)41-24(39)14(3)34-44(45,43-17-9-8-15-6-4-5-7-16(15)10-17)40-11-27(25(28)29)20(37)19(36)23(42-27)35-12-31-18-21(35)32-26(30)33-22(18)38/h4-10,12-14,19-20,23,25,36-37H,11H2,1-3H3,(H,34,45)(H3,30,32,33,38).

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

propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 668.62 g/mol, XLogP of 2.36, 11 rotatable bonds, 5 hydrogen bond donors, and 13 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)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 137162023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).