CID 174118179

C34H33BF2N11O9P2 — CID 174118179

IUPAC—
SMILES[B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C34H32BF2N11O9P2/c1-19-25-30(42-15-40-19)47(17-44-25)33-23(36)27-22(55-33)14-53-59(35,52-12-6-10-39)57-28-21(13-51-58(56-27)50-11-5-9-38)54-34(24(28)37)48-18-45-26-29(41-16-43-31(26)48)46-32(49)20-7-3-2-4-8-20/h2-4,7-8,15-18,21-24,27-28,33-34H,5-6,11-14H2,1H3/q-1/p+1/t21?,22-,23-,24-,27-,28-,33-,34-,58?,59?/m1/s1
InChIKeyPRDDXGSPWNDDJJ-CBUFICLXSA-O
MW850.46 g/mol
LogP4.45
Rot. Bonds10

About CID 174118179

CID 174118179 (PubChem CID 174118179) has the molecular formula C34H33BF2N11O9P2 and a molecular weight of 850.46 g/mol.

Molecular Properties

Compound NameCID 174118179
PubChem CID174118179
Molecular FormulaC34H33BF2N11O9P2
Molecular Weight850.46 g/mol
Exact Mass850.20
IUPAC Name—
SMILES[B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C34H32BF2N11O9P2/c1-19-25-30(42-15-40-19)47(17-44-25)33-23(36)27-22(55-33)14-53-59(35,52-12-6-10-39)57-28-21(13-51-58(56-27)50-11-5-9-38)54-34(24(28)37)48-18-45-26-29(41-16-43-31(26)48)46-32(49)20-7-3-2-4-8-20/h2-4,7-8,15-18,21-24,27-28,33-34H,5-6,11-14H2,1H3/q-1/p+1/t21?,22-,23-,24-,27-,28-,33-,34-,58?,59?/m1/s1
InChIKeyPRDDXGSPWNDDJJ-CBUFICLXSA-O
XLogP4.45
TPSA237.72 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

CID 162474907
CID 162474907
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 164776025
N-[9-[(1S,3R)-6-(2-cyanoethoxyphosphanyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
CID 166888118
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3,12-dihydroxy-17-[6-(1-phenylethenylamino)purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 159803731
N-[9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-benzamidopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 160604425
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(1S,6R,8R,9R,10R,15R,17S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-(2-cyanoethoxy)-9-fluoro-3-hydroxy-17-(7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-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 155764824
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473

Frequently Asked Questions

What is the IUPAC name of CID 174118179?
The IUPAC name of CID 174118179 (CID 174118179) is not available.
What is the SMILES notation for CID 174118179?
The canonical SMILES for CID 174118179 is [B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2O1.
What is the InChIKey of CID 174118179?
The InChIKey is PRDDXGSPWNDDJJ-CBUFICLXSA-O. The full InChI is InChI=1S/C34H32BF2N11O9P2/c1-19-25-30(42-15-40-19)47(17-44-25)33-23(36)27-22(55-33)14-53-59(35,52-12-6-10-39)57-28-21(13-51-58(56-27)50-11-5-9-38)54-34(24(28)37)48-18-45-26-29(41-16-43-31(26)48)46-32(49)20-7-3-2-4-8-20/h2-4,7-8,15-18,21-24,27-28,33-34H,5-6,11-14H2,1H3/q-1/p+1/t21?,22-,23-,24-,27-,28-,33-,34-,58?,59?/m1/s1.
What are the key properties of CID 174118179?
CID 174118179 has a molecular weight of 850.46 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118179 is sourced from PubChem (CID 174118179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).