(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol

C25H28N10O5 — CID 159858382

IUPAC(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol
SMILESC#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C13H15N5O2.C12H13N5O3/c1-3-13(6-19)8(2)4-10(20-13)9-5-17-18-11(9)15-7-16-12(18)14;1-2-12(5-18)9(19)3-8(20-12)7-4-16-17-10(7)14-6-15-11(17)13/h1,5,7-8,10,19H,4,6H2,2H3,(H2,14,15,16);1,4,6,8-9,18-19H,3,5H2,(H2,13,14,15)/t8-,10+,13+;8-,9+,12-/m01/s1
InChIKeyNQUZKUNJDJMTDV-WERJDQCNSA-N
MW548.56 g/mol
LogP-0.94
Rot. Bonds4

About (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol

(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol (PubChem CID 159858382) has the molecular formula C25H28N10O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol
PubChem CID159858382
Molecular FormulaC25H28N10O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol
SMILESC#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1O
InChIInChI=1S/C13H15N5O2.C12H13N5O3/c1-3-13(6-19)8(2)4-10(20-13)9-5-17-18-11(9)15-7-16-12(18)14;1-2-12(5-18)9(19)3-8(20-12)7-4-16-17-10(7)14-6-15-11(17)13/h1,5,7-8,10,19H,4,6H2,2H3,(H2,14,15,16);1,4,6,8-9,18-19H,3,5H2,(H2,13,14,15)/t8-,10+,13+;8-,9+,12-/m01/s1
InChIKeyNQUZKUNJDJMTDV-WERJDQCNSA-N
XLogP-0.94
TPSA217.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol with MolForge

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Related Compounds

[(3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 118409937
[(3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-2-yl]methanol
CID 131743869
[(2R,4S)-4-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-1,3-dioxolan-2-yl]methanol
CID 68941416
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 170163856
(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 157139793
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 140899362
(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 156627057
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 170544097

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol?
The IUPAC name of (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol (CID 159858382) is (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol?
The canonical SMILES for (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol is C#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](c2cnn3c(N)ncnc23)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol?
The InChIKey is NQUZKUNJDJMTDV-WERJDQCNSA-N. The full InChI is InChI=1S/C13H15N5O2.C12H13N5O3/c1-3-13(6-19)8(2)4-10(20-13)9-5-17-18-11(9)15-7-16-12(18)14;1-2-12(5-18)9(19)3-8(20-12)7-4-16-17-10(7)14-6-15-11(17)13/h1,5,7-8,10,19H,4,6H2,2H3,(H2,14,15,16);1,4,6,8-9,18-19H,3,5H2,(H2,13,14,15)/t8-,10+,13+;8-,9+,12-/m01/s1.
What are the key properties of (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol?
(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol has a molecular weight of 548.56 g/mol, XLogP of -0.94, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 159858382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).