9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C67H82F3N29O30P6S3 — CID 158575359

About 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 158575359) has the molecular formula C67H82F3N29O30P6S3 and a molecular weight of 2112.61 g/mol. Its IUPAC name is 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 158575359
• Molecular Formula: C67H82F3N29O30P6S3
• Molecular Weight: 2112.61 g/mol
• Exact Mass: 2111.33
• IUPAC Name: 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)NC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(ncn2C2OC3COP(=O)(S)NC4C(COP(O)(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(CCP(=O)(O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
• InChI: InChI=1S/C23H28FN9O10P2S.C22H27FN10O11P2.C22H27FN10O9P2S2/c1-9-30-20-15(21(35)31-9)29-8-33(20)23-16-10(4-34)12(41-23)5-39-45(38,46)43-17-11(2-3-44(36,37)42-16)40-22(13(17)24)32-7-28-14-18(25)26-6-27-19(14)32;1-8-29-19-15(20(35)30-8)28-7-33(19)22-13-9(2-34)10(42-22)3-41-46(38,39)44-16-11(4-40-45(36,37)31-13)43-21(12(16)23)32-6-27-14-17(24)25-5-26-18(14)32;1-8-29-19-15(20(35)30-8)28-7-33(19)22-16-9(2-34)10(40-22)3-38-43(36,45)31-13-11(4-39-44(37,46)42-16)41-21(12(13)23)32-6-27-14-17(24)25-5-26-18(14)32/h6-8,10-13,16-17,22-23,34H,2-5H2,1H3,(H,36,37)(H,38,46)(H2,25,26,27)(H,30,31,35);5-7,9-13,16,21-22,34H,2-4H2,1H3,(H,38,39)(H2,24,25,26)(H,29,30,35)(H2,31,36,37);5-7,9-13,16,21-22,34H,2-4H2,1H3,(H,37,46)(H2,24,25,26)(H,29,30,35)(H2,31,36,45)
• InChIKey: HSPAFPBHTYTFJJ-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 792.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 51
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.61
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 158575359) is 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(COP(=O)(O)NC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(ncn2C2OC3COP(=O)(S)NC4C(COP(O)(=S)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.Cc1nc2c(ncn2C2OC3COP(O)(=S)OC4C(CCP(=O)(O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.

What is the InChIKey of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The InChIKey is HSPAFPBHTYTFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN9O10P2S.C22H27FN10O11P2.C22H27FN10O9P2S2/c1-9-30-20-15(21(35)31-9)29-8-33(20)23-16-10(4-34)12(41-23)5-39-45(38,46)43-17-11(2-3-44(36,37)42-16)40-22(13(17)24)32-7-28-14-18(25)26-6-27-19(14)32;1-8-29-19-15(20(35)30-8)28-7-33(19)22-13-9(2-34)10(42-22)3-41-46(38,39)44-16-11(4-40-45(36,37)31-13)43-21(12(16)23)32-6-27-14-17(24)25-5-26-18(14)32;1-8-29-19-15(20(35)30-8)28-7-33(19)22-16-9(2-34)10(40-22)3-38-43(36,45)31-13-11(4-39-44(37,46)42-16)41-21(12(13)23)32-6-27-14-17(24)25-5-26-18(14)32/h6-8,10-13,16-17,22-23,34H,2-5H2,1H3,(H,36,37)(H,38,46)(H2,25,26,27)(H,30,31,35);5-7,9-13,16,21-22,34H,2-4H2,1H3,(H,38,39)(H2,24,25,26)(H,29,30,35)(H2,31,36,37);5-7,9-13,16,21-22,34H,2-4H2,1H3,(H,37,46)(H2,24,25,26)(H,29,30,35)(H2,31,36,45).

What are the key properties of 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 2112.61 g/mol, XLogP of -0.40, 9 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3,12-dioxo-4,7,11,13,16-pentaoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-3-oxo-12-sulfanylidene-2,7,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one;9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,13,16-pentaoxa-11-aza-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 158575359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).