2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one

C19H22N6O5 — CID 10525833

About 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one

2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one (PubChem CID 10525833) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one.

Molecular Properties

• Compound Name: 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one
• PubChem CID: 10525833
• Molecular Formula: C19H22N6O5
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.17
• IUPAC Name: 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one
• SMILES: CN1N=C(N)c2cn([C@H]3C=C[C@@H](COC4(C)OC(=O)C(C)(C)O4)O3)c3ncnc1c23
• InChI: InChI=1S/C19H22N6O5/c1-18(2)17(26)29-19(3,30-18)27-8-10-5-6-12(28-10)25-7-11-13-15(21-9-22-16(13)25)24(4)23-14(11)20/h5-7,9-10,12H,8H2,1-4H3,(H2,20,23)/t10-,12+,19?/m0/s1
• InChIKey: HLXHGTZAUMQEQS-WIYWQTCKSA-N
• XLogP: 1.00
• TPSA: 126.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one?

The IUPAC name of 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one (CID 10525833) is 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one.

What is the SMILES notation for 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one?

The canonical SMILES for 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one is CN1N=C(N)c2cn([C@H]3C=C[C@@H](COC4(C)OC(=O)C(C)(C)O4)O3)c3ncnc1c23.

What is the InChIKey of 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one?

The InChIKey is HLXHGTZAUMQEQS-WIYWQTCKSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-18(2)17(26)29-19(3,30-18)27-8-10-5-6-12(28-10)25-7-11-13-15(21-9-22-16(13)25)24(4)23-14(11)20/h5-7,9-10,12H,8H2,1-4H3,(H2,20,23)/t10-,12+,19?/m0/s1.

What are the key properties of 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one?

2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one has a molecular weight of 414.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methoxy]-2,5,5-trimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 10525833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).