[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate

About [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate

[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate (PubChem CID 153426168) has the molecular formula C43H52F2N8O13P2S and a molecular weight of 1020.94 g/mol. Its IUPAC name is [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name	[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate
PubChem CID	153426168
Molecular Formula	C43H52F2N8O13P2S
Molecular Weight	1020.94 g/mol
Exact Mass	1020.28
IUPAC Name	[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate
SMILES	CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(N)nc5=O)[C@H](F)[C@@H]4O3)cc2)cc1
InChI	InChI=1S/C43H52F2N8O13P2S/c1-2-3-4-5-6-7-8-9-20-59-28-16-12-27(13-17-28)42(54)62-29-14-10-26(11-15-29)23-69-68(58)61-22-31-36(33(44)41(64-31)53-25-50-35-38(47)48-24-49-39(35)53)65-67(56,57)60-21-30-37(66-68)34(45)40(63-30)52-19-18-32(46)51-43(52)55/h10-19,24-25,30-31,33-34,36-37,40-41H,2-9,20-23H2,1H3,(H,56,57)(H2,46,51,55)(H2,47,48,49)/t30-,31-,33-,34-,36-,37-,40-,41-,68?/m1/s1
InChIKey	QIIOYSKFHTWPSR-ILCSSYNCSA-N
XLogP	7.42
TPSA	275.81 Å²
H-Bond Donors	3
H-Bond Acceptors	21
Rotatable Bonds	17
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.94
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The IUPAC name of [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate (CID 153426168) is [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate.

What is the SMILES notation for [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The canonical SMILES for [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(N)nc5=O)[C@H](F)[C@@H]4O3)cc2)cc1.

What is the InChIKey of [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

The InChIKey is QIIOYSKFHTWPSR-ILCSSYNCSA-N. The full InChI is InChI=1S/C43H52F2N8O13P2S/c1-2-3-4-5-6-7-8-9-20-59-28-16-12-27(13-17-28)42(54)62-29-14-10-26(11-15-29)23-69-68(58)61-22-31-36(33(44)41(64-31)53-25-50-35-38(47)48-24-49-39(35)53)65-67(56,57)60-21-30-37(66-68)34(45)40(63-30)52-19-18-32(46)51-43(52)55/h10-19,24-25,30-31,33-34,36-37,40-41H,2-9,20-23H2,1H3,(H,56,57)(H2,46,51,55)(H2,47,48,49)/t30-,31-,33-,34-,36-,37-,40-,41-,68?/m1/s1.

What are the key properties of [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate?

Where does this data come from?

All data for [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 153426168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).