(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H13FN4O3 — CID 67491471

IUPAC(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cn12
InChIInChI=1S/C11H13FN4O3/c12-8-9(18)6(3-17)19-10(8)5-1-7-14-4-15-11(13)16(7)2-5/h1-2,4,6,8-10,17-18H,3H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1
InChIKeyNFEWOYUTFPBRLS-QQRDMOCMSA-N
MW268.25 g/mol
LogP-0.56
Rot. Bonds2

About (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 67491471) has the molecular formula C11H13FN4O3 and a molecular weight of 268.25 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID67491471
Molecular FormulaC11H13FN4O3
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cn12
InChIInChI=1S/C11H13FN4O3/c12-8-9(18)6(3-17)19-10(8)5-1-7-14-4-15-11(13)16(7)2-5/h1-2,4,6,8-10,17-18H,3H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1
InChIKeyNFEWOYUTFPBRLS-QQRDMOCMSA-N
XLogP-0.56
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2R,3R,4R,5R)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 86573713
(2R,3R,4S,5S)-5-(4-amino-5-methyl-7H-cyclopenta[d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 167610929
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(2R,3R,4S,5S)-4-fluoro-2-(hydroxymethyl)-5-(7H-purin-2-yl)oxolan-3-ol
CID 141159197
5-(2-amino-4-methoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 78167418
(3R,4R,6R)-4-fluoro-2-(hydroxymethyl)-6-phenoxyoxane-3,5-diol
CID 172642132
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 512291
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
(2R,3R,4R,5S)-5-(1,4-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 129071971
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 67491471) is (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cn12.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is NFEWOYUTFPBRLS-QQRDMOCMSA-N. The full InChI is InChI=1S/C11H13FN4O3/c12-8-9(18)6(3-17)19-10(8)5-1-7-14-4-15-11(13)16(7)2-5/h1-2,4,6,8-10,17-18H,3H2,(H2,13,14,15)/t6-,8-,9-,10+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 268.25 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-a][1,3,5]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 67491471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).