(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C27H39F3N8O6 — CID 25027394

IUPAC(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N8O4.C2HF3O2/c1-6-14(7-2)27-22-18-23(29-25(28-22)32-10-9-16(12-32)31(4)5)33(13-26-18)24-20(35)19(34)21(36-24)17-11-15(8-3)30-37-17;3-2(4,5)1(6)7/h11,13-14,16,19-21,24,34-35H,6-10,12H2,1-5H3,(H,27,28,29);(H,6,7)/t16-,19+,20-,21-,24-;/m1./s1
InChIKeyPIEXEFHSPMRSOH-PQCAXATNSA-N
MW628.65 g/mol
LogP2.74
Rot. Bonds9

About (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25027394) has the molecular formula C27H39F3N8O6 and a molecular weight of 628.65 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25027394
Molecular FormulaC27H39F3N8O6
Molecular Weight628.65 g/mol
Exact Mass628.29
IUPAC Name(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N8O4.C2HF3O2/c1-6-14(7-2)27-22-18-23(29-25(28-22)32-10-9-16(12-32)31(4)5)33(13-26-18)24-20(35)19(34)21(36-24)17-11-15(8-3)30-37-17;3-2(4,5)1(6)7/h11,13-14,16,19-21,24,34-35H,6-10,12H2,1-5H3,(H,27,28,29);(H,6,7)/t16-,19+,20-,21-,24-;/m1./s1
InChIKeyPIEXEFHSPMRSOH-PQCAXATNSA-N
XLogP2.74
TPSA175.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25027394) is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is PIEXEFHSPMRSOH-PQCAXATNSA-N. The full InChI is InChI=1S/C25H38N8O4.C2HF3O2/c1-6-14(7-2)27-22-18-23(29-25(28-22)32-10-9-16(12-32)31(4)5)33(13-26-18)24-20(35)19(34)21(36-24)17-11-15(8-3)30-37-17;3-2(4,5)1(6)7/h11,13-14,16,19-21,24,34-35H,6-10,12H2,1-5H3,(H,27,28,29);(H,6,7)/t16-,19+,20-,21-,24-;/m1./s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 628.65 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25027394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).