[4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate

C54H53N9O15P2S — CID 157386225

About [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate

[4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate (PubChem CID 157386225) has the molecular formula C54H53N9O15P2S and a molecular weight of 1162.08 g/mol. Its IUPAC name is [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate
• PubChem CID: 157386225
• Molecular Formula: C54H53N9O15P2S
• Molecular Weight: 1162.08 g/mol
• Exact Mass: 1161.29
• IUPAC Name: [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate
• SMILES: CO[C@H]1[C@H]2OP(=O)(OCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4OP(=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(C)nc21
• InChI: InChI=1S/C54H53N9O15P2S/c1-29-5-13-34(14-6-29)52(66)74-36-17-9-32(10-18-36)22-71-79(68)73-25-54-21-38(54)42(62-27-58-40-47(55)56-26-57-48(40)62)43(64)46(54)78-80(69,81-24-33-11-19-37(20-12-33)75-53(67)35-15-7-30(2)8-16-35)72-23-39-44(70-4)45(77-79)51(76-39)63-28-59-41-49(63)60-31(3)61-50(41)65/h5-20,26-28,38-39,42-46,51,64H,21-25H2,1-4H3,(H2,55,56,57)(H,60,61,65)/t38-,39-,42-,43+,44-,45-,46+,51-,54-,79?,80?/m1/s1
• InChIKey: XFDCCHSMDQFZRK-WJVNOFRASA-N
• XLogP: 7.92
• TPSA: 304.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.08
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate (CID 157386225) is [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate is CO[C@H]1[C@H]2OP(=O)(OCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](O)[C@@H]4OP(=O)(SCc3ccc(OC(=O)c4ccc(C)cc4)cc3)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(C)nc21.

What is the InChIKey of [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate?

The InChIKey is XFDCCHSMDQFZRK-WJVNOFRASA-N. The full InChI is InChI=1S/C54H53N9O15P2S/c1-29-5-13-34(14-6-29)52(66)74-36-17-9-32(10-18-36)22-71-79(68)73-25-54-21-38(54)42(62-27-58-40-47(55)56-26-57-48(40)62)43(64)46(54)78-80(69,81-24-33-11-19-37(20-12-33)75-53(67)35-15-7-30(2)8-16-35)72-23-39-44(70-4)45(77-79)51(76-39)63-28-59-41-49(63)60-31(3)61-50(41)65/h5-20,26-28,38-39,42-46,51,64H,21-25H2,1-4H3,(H2,55,56,57)(H,60,61,65)/t38-,39-,42-,43+,44-,45-,46+,51-,54-,79?,80?/m1/s1.

What are the key properties of [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate?

[4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate has a molecular weight of 1162.08 g/mol, XLogP of 7.92, 13 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,6S,8S,9R,10S,11R,16R,18R,19R)-9-(6-aminopurin-9-yl)-10-hydroxy-19-methoxy-13-[[4-(4-methylbenzoyl)oxyphenyl]methylsulfanyl]-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 157386225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).