(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H12FN7O3 — CID 46836226

IUPAC(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN7O3/c12-6-7(21)11(3-20,17-18-14)22-10(6)19-2-1-5-8(13)15-4-16-9(5)19/h1-2,4,6-7,10,20-21H,3H2,(H2,13,15,16)/t6-,7-,10+,11+/m0/s1
InChIKeyAVDNMFNQOKEHBC-JRPBRRGXSA-N
MW309.26 g/mol
LogP0.24
Rot. Bonds3

About (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 46836226) has the molecular formula C11H12FN7O3 and a molecular weight of 309.26 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID46836226
Molecular FormulaC11H12FN7O3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Name(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN7O3/c12-6-7(21)11(3-20,17-18-14)22-10(6)19-2-1-5-8(13)15-4-16-9(5)19/h1-2,4,6-7,10,20-21H,3H2,(H2,13,15,16)/t6-,7-,10+,11+/m0/s1
InChIKeyAVDNMFNQOKEHBC-JRPBRRGXSA-N
XLogP0.24
TPSA155.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 50.24
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 46836226) is (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is AVDNMFNQOKEHBC-JRPBRRGXSA-N. The full InChI is InChI=1S/C11H12FN7O3/c12-6-7(21)11(3-20,17-18-14)22-10(6)19-2-1-5-8(13)15-4-16-9(5)19/h1-2,4,6-7,10,20-21H,3H2,(H2,13,15,16)/t6-,7-,10+,11+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 309.26 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 46836226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).