9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

C18H24N5O6P — CID 66576189

About 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (PubChem CID 66576189) has the molecular formula C18H24N5O6P and a molecular weight of 437.39 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• PubChem CID: 66576189
• Molecular Formula: C18H24N5O6P
• Molecular Weight: 437.39 g/mol
• Exact Mass: 437.15
• IUPAC Name: 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• SMILES: C#C[C@]1(C)[C@@H]2OP(=O)(OC(C)C)OC[C@H]2O[C@H]1n1cnc2c(OCC)nc(N)nc21
• InChI: InChI=1S/C18H24N5O6P/c1-6-18(5)13-11(8-26-30(24,29-13)28-10(3)4)27-16(18)23-9-20-12-14(23)21-17(19)22-15(12)25-7-2/h1,9-11,13,16H,7-8H2,2-5H3,(H2,19,21,22)/t11-,13-,16-,18-,30?/m1/s1
• InChIKey: JGDHXQYECKXTJQ-CIVKABTGSA-N
• XLogP: 2.29
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The IUPAC name of 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (CID 66576189) is 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

What is the SMILES notation for 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The canonical SMILES for 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is C#C[C@]1(C)[C@@H]2OP(=O)(OC(C)C)OC[C@H]2O[C@H]1n1cnc2c(OCC)nc(N)nc21.

What is the InChIKey of 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The InChIKey is JGDHXQYECKXTJQ-CIVKABTGSA-N. The full InChI is InChI=1S/C18H24N5O6P/c1-6-18(5)13-11(8-26-30(24,29-13)28-10(3)4)27-16(18)23-9-20-12-14(23)21-17(19)22-15(12)25-7-2/h1,9-11,13,16H,7-8H2,2-5H3,(H2,19,21,22)/t11-,13-,16-,18-,30?/m1/s1.

What are the key properties of 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine has a molecular weight of 437.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is sourced from PubChem (CID 66576189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).