9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine

C19H18F2N10O8P2+2 — CID 163499603

About 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine

9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine (PubChem CID 163499603) has the molecular formula C19H18F2N10O8P2+2 and a molecular weight of 614.36 g/mol. Its IUPAC name is 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine
• PubChem CID: 163499603
• Molecular Formula: C19H18F2N10O8P2+2
• Molecular Weight: 614.36 g/mol
• Exact Mass: 614.07
• IUPAC Name: 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2C1OC2CO[P+](=O)OC3C(F)C(OC3n3cnc4c(N)ncnc43)O[P+](=O)OC1C2F
• InChI: InChI=1S/C19H18F2N10O8P2/c20-7-6-1-34-40(32)37-12-8(21)19(36-18(12)31-5-29-10-14(23)25-3-27-16(10)31)39-41(33)38-11(7)17(35-6)30-4-28-9-13(22)24-2-26-15(9)30/h2-8,11-12,17-19H,1H2,(H2,22,24,26)(H2,23,25,27)/q+2
• InChIKey: MFODCAVOGAWMTO-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 228.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.36
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
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 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine?

The IUPAC name of 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine (CID 163499603) is 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine.

What is the SMILES notation for 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine?

The canonical SMILES for 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine is Nc1ncnc2c1ncn2C1OC2CO[P+](=O)OC3C(F)C(OC3n3cnc4c(N)ncnc43)O[P+](=O)OC1C2F.

What is the InChIKey of 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine?

The InChIKey is MFODCAVOGAWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N10O8P2/c20-7-6-1-34-40(32)37-12-8(21)19(36-18(12)31-5-29-10-14(23)25-3-27-16(10)31)39-41(33)38-11(7)17(35-6)30-4-28-9-13(22)24-2-26-15(9)30/h2-8,11-12,17-19H,1H2,(H2,22,24,26)(H2,23,25,27)/q+2.

What are the key properties of 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine?

9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine has a molecular weight of 614.36 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine is sourced from PubChem (CID 163499603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).