(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C14H18N4O4 — CID 25000918

IUPAC(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC=Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12
InChIInChI=1S/C14H18N4O4/c1-3-7-4-8(18-10(7)13(15)16-6-17-18)12-14(2,21)11(20)9(5-19)22-12/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12+,14-/m1/s1
InChIKeyXGPMCTUPRBLBHI-SGESHTKJSA-N
MW306.32 g/mol
LogP-0.50
Rot. Bonds3

About (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 25000918) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID25000918
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC=Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12
InChIInChI=1S/C14H18N4O4/c1-3-7-4-8(18-10(7)13(15)16-6-17-18)12-14(2,21)11(20)9(5-19)22-12/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12+,14-/m1/s1
InChIKeyXGPMCTUPRBLBHI-SGESHTKJSA-N
XLogP-0.50
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 25001551
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(2S,3R,4R,5R)-2-[4-amino-5-(1H-imidazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 135895395
4-amino-7-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylic acid
CID 70927176
[(2S,3S,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
CID 59185434
(2R,3R,4R,5S)-5-[4-amino-5-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70927184
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185481
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 59148172
[7-[(3aS,4S,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl]methanol
CID 71134520
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
methyl (E)-3-[4-amino-7-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylprop-2-enoate
CID 143861250

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 25000918) is (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C=Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)n2ncnc(N)c12.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is XGPMCTUPRBLBHI-SGESHTKJSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-3-7-4-8(18-10(7)13(15)16-6-17-18)12-14(2,21)11(20)9(5-19)22-12/h3-4,6,9,11-12,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,11-,12+,14-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 306.32 g/mol, XLogP of -0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-amino-5-ethenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 25000918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).