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

C66H80FN27O34P6 — CID 165076360

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

9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one (PubChem CID 165076360) has the molecular formula C66H80FN27O34P6 and a molecular weight of 2000.36 g/mol. Its IUPAC name is 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 165076360
• Molecular Formula: C66H80FN27O34P6
• Molecular Weight: 2000.36 g/mol
• Exact Mass: 1999.38
• IUPAC Name: 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)C[C@@H]4COP(=O)(O)O[C@@H]3C2F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)C[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1.Cc1nc2c(ncn2[C@H]2C[C@H]3OP(=O)(O)OC[C@H]4C[C@@H](n5cnc6c(N)ncnc65)C(O)[C@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
• InChI: InChI=1S/C22H26FN9O11P2.C22H27N9O12P2.C22H27N9O11P2/c1-8-29-20-14(21(34)30-8)28-7-32(20)22-12(23)17-11(41-22)4-40-45(37,38)42-16-9(3-39-44(35,36)43-17)2-10(15(16)33)31-6-27-13-18(24)25-5-26-19(13)31;1-8-28-20-13(21(34)29-8)27-7-31(20)22-15(33)17-11(41-22)4-40-45(37,38)42-16-9(3-39-44(35,36)43-17)2-10(14(16)32)30-6-26-12-18(23)24-5-25-19(12)30;1-9-28-21-16(22(33)29-9)27-8-31(21)14-3-12-13(40-14)5-39-44(36,37)42-18-10(4-38-43(34,35)41-12)2-11(17(18)32)30-7-26-15-19(23)24-6-25-20(15)30/h5-7,9-12,15-17,22,33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,24,25,26)(H,29,30,34);5-7,9-11,14-17,22,32-33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,23,24,25)(H,28,29,34);6-8,10-14,17-18,32H,2-5H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)(H,28,29,33)/t9-,10-,11-,12?,15?,16+,17+,22-;9-,10-,11-,14?,15?,16+,17+,22-;10-,11-,12-,13-,14-,17?,18+/m111/s1
• InChIKey: UJHPXQCXIUXJAD-TYWAPVRCSA-N
• XLogP: -0.85
• TPSA: 842.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.36
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one (CID 165076360) is 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one.

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

The canonical SMILES for 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)C[C@@H]4COP(=O)(O)O[C@@H]3C2F)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)C[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1.Cc1nc2c(ncn2[C@H]2C[C@H]3OP(=O)(O)OC[C@H]4C[C@@H](n5cnc6c(N)ncnc65)C(O)[C@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1.

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

The InChIKey is UJHPXQCXIUXJAD-TYWAPVRCSA-N. The full InChI is InChI=1S/C22H26FN9O11P2.C22H27N9O12P2.C22H27N9O11P2/c1-8-29-20-14(21(34)30-8)28-7-32(20)22-12(23)17-11(41-22)4-40-45(37,38)42-16-9(3-39-44(35,36)43-17)2-10(15(16)33)31-6-27-13-18(24)25-5-26-19(13)31;1-8-28-20-13(21(34)29-8)27-7-31(20)22-15(33)17-11(41-22)4-40-45(37,38)42-16-9(3-39-44(35,36)43-17)2-10(14(16)32)30-6-26-12-18(23)24-5-25-19(12)30;1-9-28-21-16(22(33)29-9)27-8-31(21)14-3-12-13(40-14)5-39-44(36,37)42-18-10(4-38-43(34,35)41-12)2-11(17(18)32)30-7-26-15-19(23)24-6-25-20(15)30/h5-7,9-12,15-17,22,33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,24,25,26)(H,29,30,34);5-7,9-11,14-17,22,32-33H,2-4H2,1H3,(H,35,36)(H,37,38)(H2,23,24,25)(H,28,29,34);6-8,10-14,17-18,32H,2-5H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)(H,28,29,33)/t9-,10-,11-,12?,15?,16+,17+,22-;9-,10-,11-,14?,15?,16+,17+,22-;10-,11-,12-,13-,14-,17?,18+/m111/s1.

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

9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one has a molecular weight of 2000.36 g/mol, XLogP of -0.85, 6 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9-fluoro-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one;9-[(1S,6R,8R,10R,15R,17R)-17-(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-8-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 165076360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).