[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide

C32H41BFN11O11P2S — CID 160507821

IUPAC[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide
SMILES[BH3-][P+]1(OCCC#N)OC[C@H]2OC(n3cnc4c(C)ncnc43)[C@@H](F)[C@H]2O[P@@](=S)(OCC[N+]#[C-])OCC2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O1)[C@H]2CO
InChIInChI=1S/C32H41BFN11O11P2S/c1-16(2)28(47)42-32-41-27-23(29(48)43-32)40-15-45(27)31-24-18(10-46)19(53-31)11-52-58(59,50-9-7-36-4)56-25-20(12-51-57(33,55-24)49-8-5-6-35)54-30(21(25)34)44-14-39-22-17(3)37-13-38-26(22)44/h13-16,18-21,24-25,30-31,46H,5,7-12H2,1-3,33H3,(H2,41,42,43,47,48)/t18-,19?,20+,21-,24-,25-,30?,31+,57?,58+/m0/s1
InChIKeyUSQPTAABHBEPDO-LAIUIDQFSA-N
MW879.57 g/mol
LogP1.55
Rot. Bonds11

About [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide

[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide (PubChem CID 160507821) has the molecular formula C32H41BFN11O11P2S and a molecular weight of 879.57 g/mol. Its IUPAC name is [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide.

Molecular Properties

Compound Name[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide
PubChem CID160507821
Molecular FormulaC32H41BFN11O11P2S
Molecular Weight879.57 g/mol
Exact Mass879.23
IUPAC Name[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide
SMILES[BH3-][P+]1(OCCC#N)OC[C@H]2OC(n3cnc4c(C)ncnc43)[C@@H](F)[C@H]2O[P@@](=S)(OCC[N+]#[C-])OCC2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O1)[C@H]2CO
InChIInChI=1S/C32H41BFN11O11P2S/c1-16(2)28(47)42-32-41-27-23(29(48)43-32)40-15-45(27)31-24-18(10-46)19(53-31)11-52-58(59,50-9-7-36-4)56-25-20(12-51-57(33,55-24)49-8-5-6-35)54-30(21(25)34)44-14-39-22-17(3)37-13-38-26(22)44/h13-16,18-21,24-25,30-31,46H,5,7-12H2,1-3,33H3,(H2,41,42,43,47,48)/t18-,19?,20+,21-,24-,25-,30?,31+,57?,58+/m0/s1
InChIKeyUSQPTAABHBEPDO-LAIUIDQFSA-N
XLogP1.55
TPSA258.49 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.57
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide with MolForge

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Related Compounds

N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153488597
N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide
CID 159946902
N-[9-[(1R,6S,7R,9R,14S,15R,19R,20S)-20-fluoro-4-hydroxy-12-(2-isocyanoethoxy)-7-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-19-yl]purin-6-yl]benzamide
CID 140772422
N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 162711516
N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162427064
acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide);2-methylpropan-2-amine
CID 158697288
N-[9-[9-fluoro-3,12-dihydroxy-18-(hydroxymethyl)-17-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 153293683
N-[9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 137103358
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162693722
CID 170936644
CID 170936644
N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162427068
N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157240078

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide?
The IUPAC name of [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide (CID 160507821) is [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide.
What is the SMILES notation for [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide?
The canonical SMILES for [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide is [BH3-][P+]1(OCCC#N)OC[C@H]2OC(n3cnc4c(C)ncnc43)[C@@H](F)[C@H]2O[P@@](=S)(OCC[N+]#[C-])OCC2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](O1)[C@H]2CO.
What is the InChIKey of [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide?
The InChIKey is USQPTAABHBEPDO-LAIUIDQFSA-N. The full InChI is InChI=1S/C32H41BFN11O11P2S/c1-16(2)28(47)42-32-41-27-23(29(48)43-32)40-15-45(27)31-24-18(10-46)19(53-31)11-52-58(59,50-9-7-36-4)56-25-20(12-51-57(33,55-24)49-8-5-6-35)54-30(21(25)34)44-14-39-22-17(3)37-13-38-26(22)44/h13-16,18-21,24-25,30-31,46H,5,7-12H2,1-3,33H3,(H2,41,42,43,47,48)/t18-,19?,20+,21-,24-,25-,30?,31+,57?,58+/m0/s1.
What are the key properties of [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide?
[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide has a molecular weight of 879.57 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide is sourced from PubChem (CID 160507821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).