(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

C32H36F3N11O4 — CID 66736865

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N11O2.C2HF3O2/c1-18-37-39-41(38-18)24-14-23(26(42)27(24)43)40-17-33-25-28(35-30(36-29(25)40)34-21-12-13-31-15-21)32-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-2(4,5)1(6)7/h2-11,17,21-24,26-27,31,42-43H,12-16H2,1H3,(H2,32,34,35,36);(H,6,7)/t21-,23-,24+,26+,27-;/m1./s1
InChIKeyOENNOOFUHKUKDH-YTYRTVTBSA-N
MW695.71 g/mol
LogP2.68
Rot. Bonds9

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 66736865) has the molecular formula C32H36F3N11O4 and a molecular weight of 695.71 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID66736865
Molecular FormulaC32H36F3N11O4
Molecular Weight695.71 g/mol
Exact Mass695.29
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N11O2.C2HF3O2/c1-18-37-39-41(38-18)24-14-23(26(42)27(24)43)40-17-33-25-28(35-30(36-29(25)40)34-21-12-13-31-15-21)32-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-2(4,5)1(6)7/h2-11,17,21-24,26-27,31,42-43H,12-16H2,1H3,(H2,32,34,35,36);(H,6,7)/t21-,23-,24+,26+,27-;/m1./s1
InChIKeyOENNOOFUHKUKDH-YTYRTVTBSA-N
XLogP2.68
TPSA201.05 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;bis(2,2,2-trifluoroacetic acid)
CID 159524880
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-5-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735736
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[2-(1H-imidazol-5-yl)ethylamino]purin-9-yl]-2-hydroxy-3-(5-methyltetrazol-2-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 66735737
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70027283
[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735883
[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 69137175
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70020222
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate
CID 56620933
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(thian-4-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 70098969
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (CID 66736865) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is Cc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@@H]5CCNC5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is OENNOOFUHKUKDH-YTYRTVTBSA-N. The full InChI is InChI=1S/C30H35N11O2.C2HF3O2/c1-18-37-39-41(38-18)24-14-23(26(42)27(24)43)40-17-33-25-28(35-30(36-29(25)40)34-21-12-13-31-15-21)32-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20;3-2(4,5)1(6)7/h2-11,17,21-24,26-27,31,42-43H,12-16H2,1H3,(H2,32,34,35,36);(H,6,7)/t21-,23-,24+,26+,27-;/m1./s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 695.71 g/mol, XLogP of 2.68, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-methyltetrazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66736865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).