[4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate

C59H67N7O15P2S2 — CID 174134925

About [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate

[4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate (PubChem CID 174134925) has the molecular formula C59H67N7O15P2S2 and a molecular weight of 1240.30 g/mol. Its IUPAC name is [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate
• PubChem CID: 174134925
• Molecular Formula: C59H67N7O15P2S2
• Molecular Weight: 1240.30 g/mol
• Exact Mass: 1239.36
• IUPAC Name: [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate
• SMILES: CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](OP(=O)(SCc5ccc(C(=O)c6ccc(C)cc6)cc5)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)CC5O3)[C@@H]4OC)cc2)cc1
• InChI: InChI=1S/C59H67N7O15P2S2/c1-4-5-6-7-8-9-10-11-30-74-44-26-22-43(23-27-44)58(69)77-45-24-16-40(17-25-45)35-84-82(71)76-33-48-53(73-3)54(57(79-48)65-29-28-49(67)64-59(65)70)81-83(72,85-34-39-14-20-42(21-15-39)52(68)41-18-12-38(2)13-19-41)75-32-47-46(80-82)31-50(78-47)66-37-63-51-55(60)61-36-62-56(51)66/h12-29,36-37,46-48,50,53-54,57H,4-11,30-35H2,1-3H3,(H2,60,61,62)(H,64,67,70)/t46?,47-,48-,50-,53-,54-,57-,82?,83?/m1/s1
• InChIKey: JNDUJMDWSQBMNB-ZSAHIXNKSA-N
• XLogP: 11.34
• TPSA: 275.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.30
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The IUPAC name of [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate (CID 174134925) is [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate.

What is the SMILES notation for [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The canonical SMILES for [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](OP(=O)(SCc5ccc(C(=O)c6ccc(C)cc6)cc5)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)CC5O3)[C@@H]4OC)cc2)cc1.

What is the InChIKey of [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The InChIKey is JNDUJMDWSQBMNB-ZSAHIXNKSA-N. The full InChI is InChI=1S/C59H67N7O15P2S2/c1-4-5-6-7-8-9-10-11-30-74-44-26-22-43(23-27-44)58(69)77-45-24-16-40(17-25-45)35-84-82(71)76-33-48-53(73-3)54(57(79-48)65-29-28-49(67)64-59(65)70)81-83(72,85-34-39-14-20-42(21-15-39)52(68)41-18-12-38(2)13-19-41)75-32-47-46(80-82)31-50(78-47)66-37-63-51-55(60)61-36-62-56(51)66/h12-29,36-37,46-48,50,53-54,57H,4-11,30-35H2,1-3H3,(H2,60,61,62)(H,64,67,70)/t46?,47-,48-,50-,53-,54-,57-,82?,83?/m1/s1.

What are the key properties of [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

[4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate has a molecular weight of 1240.30 g/mol, XLogP of 11.34, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,6R,8R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-18-methoxy-3-[[4-(4-methylbenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 174134925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).