CID 162474907

C40H36B2F2N12O10P2 — CID 162474907

IUPAC—
SMILES[B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2O[P+]([B-])(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)C2O1
InChIInChI=1S/C40H34B2F2N12O10P2/c1-46-14-16-60-68(42)62-18-26-31(27(43)39(64-26)55-21-51-29-33(47-19-49-35(29)55)53-37(57)23-9-4-2-5-10-23)65-67(41,59-15-8-13-45)61-17-25-32(66-68)28(44)40(63-25)56-22-52-30-34(48-20-50-36(30)56)54-38(58)24-11-6-3-7-12-24/h2-7,9-12,19-22,25-28,31-32,39-40H,8,14-18H2/q-2/p+2/t25-,26-,27+,28?,31?,32+,39-,40-,67?,68?/m1/s1
InChIKeyGWNZRVDYBFQBAQ-XIGKMYQUSA-P
MW966.37 g/mol
LogP5.02
Rot. Bonds12

About CID 162474907

CID 162474907 (PubChem CID 162474907) has the molecular formula C40H36B2F2N12O10P2 and a molecular weight of 966.37 g/mol.

Molecular Properties

Compound NameCID 162474907
PubChem CID162474907
Molecular FormulaC40H36B2F2N12O10P2
Molecular Weight966.37 g/mol
Exact Mass966.23
IUPAC Name—
SMILES[B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2O[P+]([B-])(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)C2O1
InChIInChI=1S/C40H34B2F2N12O10P2/c1-46-14-16-60-68(42)62-18-26-31(27(43)39(64-26)55-21-51-29-33(47-19-49-35(29)55)53-37(57)23-9-4-2-5-10-23)65-67(41,59-15-8-13-45)61-17-25-32(66-68)28(44)40(63-25)56-22-52-30-34(48-20-50-36(30)56)54-38(58)24-11-6-3-7-12-24/h2-7,9-12,19-22,25-28,31-32,39-40H,8,14-18H2/q-2/p+2/t25-,26-,27+,28?,31?,32+,39-,40-,67?,68?/m1/s1
InChIKeyGWNZRVDYBFQBAQ-XIGKMYQUSA-P
XLogP5.02
TPSA247.39 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.37
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

CID 174118179
CID 174118179
N-[9-[(1R,6R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 160697537
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
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine;azane;N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-benzamidopurin-9-yl)-12-(2-cyanoethoxy)-9,18-difluoro-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-2,7,11,16-tetraoxa-4-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-yl]benzamide
CID 159755283
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 134395473
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-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 162474866

Frequently Asked Questions

What is the IUPAC name of CID 162474907?
The IUPAC name of CID 162474907 (CID 162474907) is not available.
What is the SMILES notation for CID 162474907?
The canonical SMILES for CID 162474907 is [B-][P+]1(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2O[P+]([B-])(OCC[N+]#[C-])OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)C2O1.
What is the InChIKey of CID 162474907?
The InChIKey is GWNZRVDYBFQBAQ-XIGKMYQUSA-P. The full InChI is InChI=1S/C40H34B2F2N12O10P2/c1-46-14-16-60-68(42)62-18-26-31(27(43)39(64-26)55-21-51-29-33(47-19-49-35(29)55)53-37(57)23-9-4-2-5-10-23)65-67(41,59-15-8-13-45)61-17-25-32(66-68)28(44)40(63-25)56-22-52-30-34(48-20-50-36(30)56)54-38(58)24-11-6-3-7-12-24/h2-7,9-12,19-22,25-28,31-32,39-40H,8,14-18H2/q-2/p+2/t25-,26-,27+,28?,31?,32+,39-,40-,67?,68?/m1/s1.
What are the key properties of CID 162474907?
CID 162474907 has a molecular weight of 966.37 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474907 is sourced from PubChem (CID 162474907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).