(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol

C11H15FN4O4 — CID 70829931

IUPAC(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol
SMILESNc1ncnc2c1c(F)cn2CO[C@H](CO)C(O)CO
InChIInChI=1S/C11H15FN4O4/c12-6-1-16(5-20-8(3-18)7(19)2-17)11-9(6)10(13)14-4-15-11/h1,4,7-8,17-19H,2-3,5H2,(H2,13,14,15)/t7?,8-/m1/s1
InChIKeyORFKCRNYGOFHIB-BRFYHDHCSA-N
MW286.26 g/mol
LogP-1.16
Rot. Bonds6

About (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol

(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol (PubChem CID 70829931) has the molecular formula C11H15FN4O4 and a molecular weight of 286.26 g/mol. Its IUPAC name is (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol.

Molecular Properties

Compound Name(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol
PubChem CID70829931
Molecular FormulaC11H15FN4O4
Molecular Weight286.26 g/mol
Exact Mass286.11
IUPAC Name(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol
SMILESNc1ncnc2c1c(F)cn2CO[C@H](CO)C(O)CO
InChIInChI=1S/C11H15FN4O4/c12-6-1-16(5-20-8(3-18)7(19)2-17)11-9(6)10(13)14-4-15-11/h1,4,7-8,17-19H,2-3,5H2,(H2,13,14,15)/t7?,8-/m1/s1
InChIKeyORFKCRNYGOFHIB-BRFYHDHCSA-N
XLogP-1.16
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol?
The IUPAC name of (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol (CID 70829931) is (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol.
What is the SMILES notation for (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol?
The canonical SMILES for (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol is Nc1ncnc2c1c(F)cn2CO[C@H](CO)C(O)CO.
What is the InChIKey of (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol?
The InChIKey is ORFKCRNYGOFHIB-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H15FN4O4/c12-6-1-16(5-20-8(3-18)7(19)2-17)11-9(6)10(13)14-4-15-11/h1,4,7-8,17-19H,2-3,5H2,(H2,13,14,15)/t7?,8-/m1/s1.
What are the key properties of (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol?
(3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol has a molecular weight of 286.26 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,2,4-triol is sourced from PubChem (CID 70829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).