[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium

About [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium

[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium (PubChem CID 160959344) has the molecular formula C39H51F2N7O13P2S and a molecular weight of 957.88 g/mol. Its IUPAC name is [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium.

Molecular Properties

Compound Name	[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium
PubChem CID	160959344
Molecular Formula	C39H51F2N7O13P2S
Molecular Weight	957.88 g/mol
Exact Mass	957.27
IUPAC Name	[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium
SMILES	CCCCCCCCCCCC(=O)Oc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](F)[C@@H]3O2)cc1.[CH3+]
InChI	InChI=1S/C38H49F2N7O13P2S.CH3/c1-2-3-4-5-6-7-8-9-10-11-28(49)56-24-14-12-23(13-15-24)20-63-62(53)55-19-26-32(29(39)37(58-26)47-22-44-31-34(41)42-21-43-35(31)47)59-61(51,52)54-18-25-33(60-62)30(40)36(57-25)46-17-16-27(48)45-38(46)50;/h12-17,21-22,25-26,29-30,32-33,36-37H,2-11,18-20H2,1H3,(H,51,52)(H2,41,42,43)(H,45,48,50);1H3/q;+1/p-1/t25-,26-,29-,30-,32-,33-,36-,37-,62?;/m1./s1
InChIKey	SWURZPQUJIVHHA-FZUWWXELSA-M
XLogP	6.03
TPSA	263.36 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	16
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.88
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium?

The IUPAC name of [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium (CID 160959344) is [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium.

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

The canonical SMILES for [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium is CCCCCCCCCCCC(=O)Oc1ccc(CSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](F)[C@@H]3O2)cc1.[CH3+].

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

The InChIKey is SWURZPQUJIVHHA-FZUWWXELSA-M. The full InChI is InChI=1S/C38H49F2N7O13P2S.CH3/c1-2-3-4-5-6-7-8-9-10-11-28(49)56-24-14-12-23(13-15-24)20-63-62(53)55-19-26-32(29(39)37(58-26)47-22-44-31-34(41)42-21-43-35(31)47)59-61(51,52)54-18-25-33(60-62)30(40)36(57-25)46-17-16-27(48)45-38(46)50;/h12-17,21-22,25-26,29-30,32-33,36-37H,2-11,18-20H2,1H3,(H,51,52)(H2,41,42,43)(H,45,48,50);1H3/q;+1/p-1/t25-,26-,29-,30-,32-,33-,36-,37-,62?;/m1./s1.

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

Where does this data come from?

All data for [4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;carbanylium is sourced from PubChem (CID 160959344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).