triethylamine; {[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-oxo-2-{[(3S,4S,5S,6R)-4,5,6-trihydroxypentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-3-yl]amino}-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase ID: 179146
• Molecular Formular: C36H43N6O10P
• Molecular Mass: 750.734581
• Monoisotopic Mass: 750.27782824
• SMILES: c1c2c3c4c(c1)cccc4ccc3cc1c2[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@H]([C@H](O1)CO)OP(=O)(O)O.N(CC)(CC)CC
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1OP(=O)(O)O)n1cnc2c1nc([nH]c2=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](c2c1c1ccc3c4c1c(c2)ccc4ccc3)O.CCN(CC)CC
• InChI: InChI=1S/C30H28N5O10P.C6H15N/c36-10-18-17(45-46(41,42)43)9-19(44-18)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38;1-4-7(5-2)6-3/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40);4-6H2,1-3H3/t17-,18-,19-,23+,25-,26+,27+;/m1./s1
• InChIKey: RXFZIZHXWUMLTL-GULRCGIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylamine; {[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-oxo-2-{[(3S,4S,5S,6R)-4,5,6-trihydroxypentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-3-yl]amino}-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-oxo-2-{[(3S,4S,5S,6R)-4,5,6-trihydroxypentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1,7,9,11,13,15,17,19-octaen-3-yl]amino}-1H-purin-9-yl)oxolan-3-yl]oxyphosphonic acid; triethylamine
• Synonyms: [7R-(7α,8β,9α,10α)]-2'-Deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo[a]pyren-10-yl)-3'-guanylic Acid; (7R,8S,9S)-Trihydroxy-10S(N2-deoxyguanosyl-3'-phosphate)-7,8,9,10-tetrahydrobenzo[a]pyrene Triethylamine

Database IDs

• PubChem SID: 164235056
• PubChem CID: 71752792

CALCULATED PROPERTIES

• Acid pKa: 0.9677615
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -2.1332154
• LogD (pH = 7.4): -3.3487754
• Log P: 0.2691315
• Molar Refractivity: 160.1474 cm^3
• Polarizability: 64.81642 Å^3
• Polar Surface Area: 228.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T795250

A metabolite of the environmental carcinogen benzo(a)pyrene; a benzopyrene-DNA adduct formed during subchronic dietary exposure to carcinogen benzo(a)pyrene (BaP).

REFERENCES

• Wall, K., et al.: Carcinogenesis, 12, 783 (1991)
• Wei, Q., et al.: Cancer Res., 56, 3975 (1991)
• Baird, W., et al.: Environ. Mol. Mutagen 45, 106 (1991)