N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide

C13H15F3N6O4 — CID 145099504

IUPACN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N6O4/c1-12(22-4-20-6-9(17)18-3-19-10(6)22)8(7(24)5(2-23)26-12)21-11(25)13(14,15)16/h3-5,7-8,23-24H,2H2,1H3,(H,21,25)(H2,17,18,19)/t5-,7-,8-,12-/m1/s1
InChIKeyJDBKOYPZMQKUEP-JTFADIMSSA-N
MW376.30 g/mol
LogP-1.12
Rot. Bonds3

About N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide

N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 145099504) has the molecular formula C13H15F3N6O4 and a molecular weight of 376.30 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID145099504
Molecular FormulaC13H15F3N6O4
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC NameN-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N6O4/c1-12(22-4-20-6-9(17)18-3-19-10(6)22)8(7(24)5(2-23)26-12)21-11(25)13(14,15)16/h3-5,7-8,23-24H,2H2,1H3,(H,21,25)(H2,17,18,19)/t5-,7-,8-,12-/m1/s1
InChIKeyJDBKOYPZMQKUEP-JTFADIMSSA-N
XLogP-1.12
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl] 2,2-dimethylpropanoate
CID 100938196
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-(difluoromethyl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
CID 87534735
disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
CID 175699079

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide (CID 145099504) is N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide is C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JDBKOYPZMQKUEP-JTFADIMSSA-N. The full InChI is InChI=1S/C13H15F3N6O4/c1-12(22-4-20-6-9(17)18-3-19-10(6)22)8(7(24)5(2-23)26-12)21-11(25)13(14,15)16/h3-5,7-8,23-24H,2H2,1H3,(H,21,25)(H2,17,18,19)/t5-,7-,8-,12-/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide?
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 376.30 g/mol, XLogP of -1.12, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 145099504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).