(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol

C12H14FN7O3 — CID 173482500

IUPAC(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H14FN7O3/c1-12(18-19-15)8(22)6(3-21)23-11(12)20-2-5(13)7-9(14)16-4-17-10(7)20/h2,4,6,8,11,21-22H,3H2,1H3,(H2,14,16,17)/t6-,8-,11+,12-/m1/s1
InChIKeySSNXUNQHLJIEOV-RMEKTUJTSA-N
MW323.29 g/mol
LogP0.47
Rot. Bonds3

About (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 173482500) has the molecular formula C12H14FN7O3 and a molecular weight of 323.29 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID173482500
Molecular FormulaC12H14FN7O3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C12H14FN7O3/c1-12(18-19-15)8(22)6(3-21)23-11(12)20-2-5(13)7-9(14)16-4-17-10(7)20/h2,4,6,8,11,21-22H,3H2,1H3,(H2,14,16,17)/t6-,8-,11+,12-/m1/s1
InChIKeySSNXUNQHLJIEOV-RMEKTUJTSA-N
XLogP0.47
TPSA155.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 159093789
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
CID 58732373
(3R)-2-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162302728
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 173482500) is (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c2c(N)ncnc21.
What is the InChIKey of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is SSNXUNQHLJIEOV-RMEKTUJTSA-N. The full InChI is InChI=1S/C12H14FN7O3/c1-12(18-19-15)8(22)6(3-21)23-11(12)20-2-5(13)7-9(14)16-4-17-10(7)20/h2,4,6,8,11,21-22H,3H2,1H3,(H2,14,16,17)/t6-,8-,11+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 323.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 173482500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).