2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C20H26N12O11P2 — CID 137420719

About 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 137420719) has the molecular formula C20H26N12O11P2 and a molecular weight of 672.45 g/mol. Its IUPAC name is 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 137420719
• Molecular Formula: C20H26N12O11P2
• Molecular Weight: 672.45 g/mol
• Exact Mass: 672.13
• IUPAC Name: 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3COP(=O)(O)NC4C(COP(=O)(O)NC3C2O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1
• InChI: InChI=1S/C20H26N12O11P2/c21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(42-18)1-40-45(38,39)30-9-7(2-41-44(36,37)29-8)43-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35/h3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,37)(H2,30,38,39)(H3,22,27,28,35)
• InChIKey: PJUHRFXLHLFLFK-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 335.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.45
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 137420719) is 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3COP(=O)(O)NC4C(COP(=O)(O)NC3C2O)OC(n2cnc3c(N)ncnc32)C4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is PJUHRFXLHLFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N12O11P2/c21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(42-18)1-40-45(38,39)30-9-7(2-41-44(36,37)29-8)43-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35/h3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,37)(H2,30,38,39)(H3,22,27,28,35).

What are the key properties of 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 672.45 g/mol, XLogP of -3.20, 2 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 137420719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).