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

C15H19F3N6O5 — CID 87800869

IUPACN-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O
InChIInChI=1S/C15H19F3N6O5/c16-15(17,18)14(27)20-2-1-3-28-10-7(4-25)29-13(9(10)26)24-6-23-8-11(19)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,20,27)(H2,19,21,22)/t7-,9?,10?,13-/m1/s1
InChIKeyASIRDHFYRWDUEC-QQNFCMCUSA-N
MW420.35 g/mol
LogP-0.89
Rot. Bonds7

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

N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 87800869) has the molecular formula C15H19F3N6O5 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID87800869
Molecular FormulaC15H19F3N6O5
Molecular Weight420.35 g/mol
Exact Mass420.14
IUPAC NameN-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O
InChIInChI=1S/C15H19F3N6O5/c16-15(17,18)14(27)20-2-1-3-28-10-7(4-25)29-13(9(10)26)24-6-23-8-11(19)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,20,27)(H2,19,21,22)/t7-,9?,10?,13-/m1/s1
InChIKeyASIRDHFYRWDUEC-QQNFCMCUSA-N
XLogP-0.89
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 69356785
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 171428928
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 170318631
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 87800869) is N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O.
What is the InChIKey of N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is ASIRDHFYRWDUEC-QQNFCMCUSA-N. The full InChI is InChI=1S/C15H19F3N6O5/c16-15(17,18)14(27)20-2-1-3-28-10-7(4-25)29-13(9(10)26)24-6-23-8-11(19)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,20,27)(H2,19,21,22)/t7-,9?,10?,13-/m1/s1.
What are the key properties of N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 420.35 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).