propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C19H30FN7O6P+ — CID 146912291

About propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 146912291) has the molecular formula C19H30FN7O6P+ and a molecular weight of 502.46 g/mol. Its IUPAC name is propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 146912291
• Molecular Formula: C19H30FN7O6P+
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.20
• IUPAC Name: propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP1(=O)OCC2OC([n+]3c[nH]c4c(N(C)C)nc(N)nc43)C(C)(F)C2O1
• InChI: InChI=1S/C19H29FN7O6P/c1-9(2)31-16(28)10(3)25-34(29)30-7-11-13(33-34)19(4,20)17(32-11)27-8-22-12-14(26(5)6)23-18(21)24-15(12)27/h8-11,13,17H,7H2,1-6H3,(H3,21,23,24,25,29)/p+1
• InChIKey: GNBOBNWTWCARIP-UHFFFAOYSA-O
• XLogP: 0.97
• TPSA: 157.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 146912291) is propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CC(C)OC(=O)C(C)NP1(=O)OCC2OC([n+]3c[nH]c4c(N(C)C)nc(N)nc43)C(C)(F)C2O1.

What is the InChIKey of propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is GNBOBNWTWCARIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29FN7O6P/c1-9(2)31-16(28)10(3)25-34(29)30-7-11-13(33-34)19(4,20)17(32-11)27-8-22-12-14(26(5)6)23-18(21)24-15(12)27/h8-11,13,17H,7H2,1-6H3,(H3,21,23,24,25,29)/p+1.

What are the key properties of propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 502.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[6-[2-amino-6-(dimethylamino)-7H-purin-9-ium-9-yl]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 146912291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).