9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one

C23H26FN9O11P2 — CID 162084037

About 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one

9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one (PubChem CID 162084037) has the molecular formula C23H26FN9O11P2 and a molecular weight of 685.46 g/mol. Its IUPAC name is 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 162084037
• Molecular Formula: C23H26FN9O11P2
• Molecular Weight: 685.46 g/mol
• Exact Mass: 685.12
• IUPAC Name: 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@]54COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C23H26FN9O11P2/c1-8-30-20-13(21(35)31-8)29-7-33(20)22-16-11(24)10(42-22)3-40-45(36,37)44-17-15(34)14(9-2-23(9,17)4-41-46(38,39)43-16)32-6-28-12-18(25)26-5-27-19(12)32/h5-7,9-11,14-17,22,34H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,25,26,27)(H,30,31,35)/t9-,10-,11-,14-,15+,16-,17+,22-,23+/m1/s1
• InChIKey: FQJHONSPLARXLI-XRAPEWDGSA-N
• XLogP: 0.03
• TPSA: 274.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one (CID 162084037) is 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5C[C@]54COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

The InChIKey is FQJHONSPLARXLI-XRAPEWDGSA-N. The full InChI is InChI=1S/C23H26FN9O11P2/c1-8-30-20-13(21(35)31-8)29-7-33(20)22-16-11(24)10(42-22)3-40-45(36,37)44-17-15(34)14(9-2-23(9,17)4-41-46(38,39)43-16)32-6-28-12-18(25)26-5-27-19(12)32/h5-7,9-11,14-17,22,34H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,25,26,27)(H,30,31,35)/t9-,10-,11-,14-,15+,16-,17+,22-,23+/m1/s1.

What are the key properties of 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one?

9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one has a molecular weight of 685.46 g/mol, XLogP of 0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-3,10,13-trihydroxy-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 162084037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).