7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one

C18H24F3N5O4 — CID 58332700

IUPAC7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H24F3N5O4/c1-2-10-13(28)14(29)17(30-10)26-9-25-12-15(23-8-24-16(12)26)22-7-5-3-4-6-11(27)18(19,20)21/h8-10,13-14,17,28-29H,2-7H2,1H3,(H,22,23,24)/t10-,13?,14+,17-/m1/s1
InChIKeyMTPIKPBTMAFFFW-WYNAFHSXSA-N
MW431.42 g/mol
LogP1.96
Rot. Bonds9

About 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one

7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one (PubChem CID 58332700) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one.

Molecular Properties

Compound Name7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
PubChem CID58332700
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O
InChIInChI=1S/C18H24F3N5O4/c1-2-10-13(28)14(29)17(30-10)26-9-25-12-15(23-8-24-16(12)26)22-7-5-3-4-6-11(27)18(19,20)21/h8-10,13-14,17,28-29H,2-7H2,1H3,(H,22,23,24)/t10-,13?,14+,17-/m1/s1
InChIKeyMTPIKPBTMAFFFW-WYNAFHSXSA-N
XLogP1.96
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
CID 164771340
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one
CID 164976559
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
CID 172538583

Frequently Asked Questions

What is the IUPAC name of 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one?
The IUPAC name of 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one (CID 58332700) is 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one.
What is the SMILES notation for 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one?
The canonical SMILES for 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one is CC[C@H]1O[C@@H](n2cnc3c(NCCCCCC(=O)C(F)(F)F)ncnc32)[C@@H](O)C1O.
What is the InChIKey of 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one?
The InChIKey is MTPIKPBTMAFFFW-WYNAFHSXSA-N. The full InChI is InChI=1S/C18H24F3N5O4/c1-2-10-13(28)14(29)17(30-10)26-9-25-12-15(23-8-24-16(12)26)22-7-5-3-4-6-11(27)18(19,20)21/h8-10,13-14,17,28-29H,2-7H2,1H3,(H,22,23,24)/t10-,13?,14+,17-/m1/s1.
What are the key properties of 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one?
7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one has a molecular weight of 431.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one is sourced from PubChem (CID 58332700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).