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

About 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

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 (PubChem CID 140772422) has the molecular formula C35H36FN11O12P2S and a molecular weight of 915.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	140772422
Molecular Formula	C35H36FN11O12P2S
Molecular Weight	915.75 g/mol
Exact Mass	915.17
IUPAC Name	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
SMILES	[C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(O)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O3)[C@@H]4O1)[C@H]2F
InChI	InChI=1S/C35H36FN11O12P2S/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(56-32)11-55-61(62,54-10-9-37-3)59-25-24-33(57-35(25,12-52-24)13-53-60(51)58-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-5-4-6-8-18/h4-8,14-17,19-20,23-25,32-33,51H,9-13H2,1-2H3,(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20+,23-,24-,25+,32-,33-,35-,60?,61?/m1/s1
InChIKey	OEWITWLIOFFQOK-WDSAUMRTSA-N
XLogP	2.90
TPSA	263.80 Å²
H-Bond Donors	4
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.75
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](OP(O)OC[C@@]34CO[C@@H]([C@H](n5cnc6c(NC(=O)c7ccccc7)ncnc65)O3)[C@@H]4O1)[C@H]2F.

What is the InChIKey of 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?

The InChIKey is OEWITWLIOFFQOK-WDSAUMRTSA-N. The full InChI is InChI=1S/C35H36FN11O12P2S/c1-17(2)29(48)44-34-43-28-22(31(50)45-34)41-16-47(28)32-23-20(36)19(56-32)11-55-61(62,54-10-9-37-3)59-25-24-33(57-35(25,12-52-24)13-53-60(51)58-23)46-15-40-21-26(38-14-39-27(21)46)42-30(49)18-7-5-4-6-8-18/h4-8,14-17,19-20,23-25,32-33,51H,9-13H2,1-2H3,(H,38,39,42,49)(H2,43,44,45,48,50)/t19-,20+,23-,24-,25+,32-,33-,35-,60?,61?/m1/s1.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140772422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).