2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

C21H26N10O11P2 — CID 174009304

About 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 174009304) has the molecular formula C21H26N10O11P2 and a molecular weight of 656.45 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 174009304
• Molecular Formula: C21H26N10O11P2
• Molecular Weight: 656.45 g/mol
• Exact Mass: 656.13
• IUPAC Name: 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC3C2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O11P2/c22-17-13-18(25-5-24-17)31(7-26-13)12-2-10-11(40-12)4-39-44(36,37)42-16-8(3-38-43(34,35)41-10)1-9(15(16)32)30-6-27-14-19(30)28-21(23)29-20(14)33/h5-12,15-16,32H,1-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t8-,9-,10?,11-,12-,15?,16?/m1/s1
• InChIKey: CMCJSVUTCJCNJL-YMFURZQPSA-N
• XLogP: -0.65
• TPSA: 300.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.45
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
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-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (CID 174009304) is 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2C[C@@H]3COP(=O)(O)OC4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC3C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is CMCJSVUTCJCNJL-YMFURZQPSA-N. The full InChI is InChI=1S/C21H26N10O11P2/c22-17-13-18(25-5-24-17)31(7-26-13)12-2-10-11(40-12)4-39-44(36,37)42-16-8(3-38-43(34,35)41-10)1-9(15(16)32)30-6-27-14-19(30)28-21(23)29-20(14)33/h5-12,15-16,32H,1-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t8-,9-,10?,11-,12-,15?,16?/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 656.45 g/mol, XLogP of -0.65, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 174009304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).