propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C19H25FN7O6P — CID 139294653

About propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 139294653) has the molecular formula C19H25FN7O6P and a molecular weight of 497.42 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-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 (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• PubChem CID: 139294653
• Molecular Formula: C19H25FN7O6P
• Molecular Weight: 497.42 g/mol
• Exact Mass: 497.16
• IUPAC Name: propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
• SMILES: C#C[C@@]1(F)[C@@H]2OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]2O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C19H25FN7O6P/c1-6-19(20)13-11(7-30-34(29,33-13)26-10(4)16(28)31-9(2)3)32-17(19)27-8-23-12-14(22-5)24-18(21)25-15(12)27/h1,8-11,13,17H,7H2,2-5H3,(H,26,29)(H3,21,22,24,25)/t10-,11+,13+,17+,19+,34?/m0/s1
• InChIKey: ZLRPCADFUYIGLG-OYZAERLKSA-N
• XLogP: 1.14
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-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 (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 139294653) is propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-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 (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-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 (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is C#C[C@@]1(F)[C@@H]2OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]2O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

The InChIKey is ZLRPCADFUYIGLG-OYZAERLKSA-N. The full InChI is InChI=1S/C19H25FN7O6P/c1-6-19(20)13-11(7-30-34(29,33-13)26-10(4)16(28)31-9(2)3)32-17(19)27-8-23-12-14(22-5)24-18(21)25-15(12)27/h1,8-11,13,17H,7H2,2-5H3,(H,26,29)(H3,21,22,24,25)/t10-,11+,13+,17+,19+,34?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?

propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 497.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(4aR,6R,7R,7aR)-6-[2-amino-6-(methylamino)purin-9-yl]-7-ethynyl-7-fluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 139294653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).