9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

C16H22N7O5P — CID 163516244

About 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine

9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (PubChem CID 163516244) has the molecular formula C16H22N7O5P and a molecular weight of 423.37 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
• PubChem CID: 163516244
• Molecular Formula: C16H22N7O5P
• Molecular Weight: 423.37 g/mol
• Exact Mass: 423.14
• IUPAC Name: 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
• SMILES: C=N[C@]1(C)[C@@H]2OP(=O)(NC3CC3)OC[C@H]2O[C@H]1n1cnc2c(OC)nc(N)nc21
• InChI: InChI=1S/C16H22N7O5P/c1-16(18-2)11-9(6-26-29(24,28-11)22-8-4-5-8)27-14(16)23-7-19-10-12(23)20-15(17)21-13(10)25-3/h7-9,11,14H,2,4-6H2,1,3H3,(H,22,24)(H2,17,20,21)/t9-,11-,14-,16-,29?/m1/s1
• InChIKey: DGZPPERTNGMMJL-UYISCHNFSA-N
• XLogP: 1.05
• TPSA: 148.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine?

The IUPAC name of 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine (CID 163516244) is 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine.

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

The canonical SMILES for 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is C=N[C@]1(C)[C@@H]2OP(=O)(NC3CC3)OC[C@H]2O[C@H]1n1cnc2c(OC)nc(N)nc21.

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

The InChIKey is DGZPPERTNGMMJL-UYISCHNFSA-N. The full InChI is InChI=1S/C16H22N7O5P/c1-16(18-2)11-9(6-26-29(24,28-11)22-8-4-5-8)27-14(16)23-7-19-10-12(23)20-15(17)21-13(10)25-3/h7-9,11,14H,2,4-6H2,1,3H3,(H,22,24)(H2,17,20,21)/t9-,11-,14-,16-,29?/m1/s1.

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

9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine has a molecular weight of 423.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aR,6R,7R,7aS)-2-(cyclopropylamino)-7-methyl-7-(methylideneamino)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine is sourced from PubChem (CID 163516244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).