2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione

C12H14F3N5O5 — CID 150911370

IUPAC2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
SMILESNc1nc2c(c(=O)[nH]1)n(CC(F)(F)F)c(=O)n2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C12H14F3N5O5/c13-12(14,15)3-19-6-7(17-10(16)18-8(6)23)20(11(19)24)9-5(22)1-4(2-21)25-9/h4-5,9,21-22H,1-3H2,(H3,16,17,18,23)/t4-,5+,9+/m0/s1
InChIKeyLCBDQYSCQFRROW-OBXARNEKSA-N
MW365.27 g/mol
LogP-1.33
Rot. Bonds3

About 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione (PubChem CID 150911370) has the molecular formula C12H14F3N5O5 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
PubChem CID150911370
Molecular FormulaC12H14F3N5O5
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione
SMILESNc1nc2c(c(=O)[nH]1)n(CC(F)(F)F)c(=O)n2[C@@H]1O[C@H](CO)C[C@H]1O
InChIInChI=1S/C12H14F3N5O5/c13-12(14,15)3-19-6-7(17-10(16)18-8(6)23)20(11(19)24)9-5(22)1-4(2-21)25-9/h4-5,9,21-22H,1-3H2,(H3,16,17,18,23)/t4-,5+,9+/m0/s1
InChIKeyLCBDQYSCQFRROW-OBXARNEKSA-N
XLogP-1.33
TPSA148.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 150910204
2-[2-amino-9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 169281162
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
CID 170151668
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2-dimethylpropyl)-1H-purine-6,8-dione
CID 169281149
2-[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetic acid
CID 135980129
2-amino-9-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione
CID 153027303
2-amino-7-butyl-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 152639239
2-[2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]-N-hydroxyacetamide
CID 170151722
2-amino-7-but-2-ynyl-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-6,8-dione
CID 147012311
2-amino-9-[(2R,3S,4R,5R)-4-fluoro-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 158819365
5-amino-7-hydroxy-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidin-2-one;5-amino-3-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 157286889
methyl 2-[2-amino-9-[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,8-dioxo-1H-purin-7-yl]acetate
CID 176652613

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione (CID 150911370) is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione is Nc1nc2c(c(=O)[nH]1)n(CC(F)(F)F)c(=O)n2[C@@H]1O[C@H](CO)C[C@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione?
The InChIKey is LCBDQYSCQFRROW-OBXARNEKSA-N. The full InChI is InChI=1S/C12H14F3N5O5/c13-12(14,15)3-19-6-7(17-10(16)18-8(6)23)20(11(19)24)9-5(22)1-4(2-21)25-9/h4-5,9,21-22H,1-3H2,(H3,16,17,18,23)/t4-,5+,9+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione?
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione has a molecular weight of 365.27 g/mol, XLogP of -1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trifluoroethyl)-1H-purine-6,8-dione is sourced from PubChem (CID 150911370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).