CID 170732509

C42H75BN11O12P2S2 — CID 170732509

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC[B]P(=O)(O)OCC(OC)C(OP(=O)(OC)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)CC1O)C(O)Nc1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C42H75BN11O12P2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31(56)47-23-20-17-16-19-22-43-67(58,59)63-26-30(61-2)35(38(57)49-36-33(44)39(69)52-41(45)50-36)66-68(60,62-3)64-25-29-28(55)24-32(65-29)54-27-48-34-37(54)51-42(46)53-40(34)70/h27-30,32,35,38,55,57H,4-26,44H2,1-3H3,(H,47,56)(H,58,59)(H3,46,51,53,70)(H4,45,49,50,52,69)
InChIKeyLQUWBKYUTKEUPE-UHFFFAOYSA-N
MW1063.02 g/mol
LogP7.34
Rot. Bonds37

About CID 170732509

CID 170732509 (PubChem CID 170732509) has the molecular formula C42H75BN11O12P2S2 and a molecular weight of 1063.02 g/mol.

Molecular Properties

Compound NameCID 170732509
PubChem CID170732509
Molecular FormulaC42H75BN11O12P2S2
Molecular Weight1063.02 g/mol
Exact Mass1062.46
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC[B]P(=O)(O)OCC(OC)C(OP(=O)(OC)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)CC1O)C(O)Nc1[nH]c(N)nc(=S)c1N
InChIInChI=1S/C42H75BN11O12P2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31(56)47-23-20-17-16-19-22-43-67(58,59)63-26-30(61-2)35(38(57)49-36-33(44)39(69)52-41(45)50-36)66-68(60,62-3)64-25-29-28(55)24-32(65-29)54-27-48-34-37(54)51-42(46)53-40(34)70/h27-30,32,35,38,55,57H,4-26,44H2,1-3H3,(H,47,56)(H,58,59)(H3,46,51,53,70)(H4,45,49,50,52,69)
InChIKeyLQUWBKYUTKEUPE-UHFFFAOYSA-N
XLogP7.34
TPSA344.58 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.02
LogP ≤ 57.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
CID 170732539
sodium [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54599074
propan-2-yl (2R)-2-[[[(2R,3S)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119745
[[[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 4-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]butanoate
CID 102144103
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
2-amino-9-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-3H-purine-6-thione
CID 170732537
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
CID 5254146
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 136898548
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]-3H-purine-6-thione
CID 59859733
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[(3R,5R)-5-[5-[(E)-1-aminoethylideneamino]-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 170732476
[(3R,5R)-5-[5-(1-aminoethylideneamino)-4-ethanethioylimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(3R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 174318380

Frequently Asked Questions

What is the IUPAC name of CID 170732509?
The IUPAC name of CID 170732509 (CID 170732509) is not available.
What is the SMILES notation for CID 170732509?
The canonical SMILES for CID 170732509 is CCCCCCCCCCCCCCCC(=O)NCCCCCC[B]P(=O)(O)OCC(OC)C(OP(=O)(OC)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)CC1O)C(O)Nc1[nH]c(N)nc(=S)c1N.
What is the InChIKey of CID 170732509?
The InChIKey is LQUWBKYUTKEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H75BN11O12P2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31(56)47-23-20-17-16-19-22-43-67(58,59)63-26-30(61-2)35(38(57)49-36-33(44)39(69)52-41(45)50-36)66-68(60,62-3)64-25-29-28(55)24-32(65-29)54-27-48-34-37(54)51-42(46)53-40(34)70/h27-30,32,35,38,55,57H,4-26,44H2,1-3H3,(H,47,56)(H,58,59)(H3,46,51,53,70)(H4,45,49,50,52,69).
What are the key properties of CID 170732509?
CID 170732509 has a molecular weight of 1063.02 g/mol, XLogP of 7.34, 37 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170732509 is sourced from PubChem (CID 170732509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).