5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol

C11H13F2N5O2 — CID 123707001

IUPAC5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(C3NC(CO)C(O)C3(F)F)c[nH]c12
InChIInChI=1S/C11H13F2N5O2/c12-11(13)8(18-5(2-19)9(11)20)4-1-15-7-6(4)16-3-17-10(7)14/h1,3,5,8-9,15,18-20H,2H2,(H2,14,16,17)
InChIKeyOGFZWRPJJPKBFS-UHFFFAOYSA-N
MW285.25 g/mol
LogP-0.46
Rot. Bonds2

About 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol

5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 123707001) has the molecular formula C11H13F2N5O2 and a molecular weight of 285.25 g/mol. Its IUPAC name is 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID123707001
Molecular FormulaC11H13F2N5O2
Molecular Weight285.25 g/mol
Exact Mass285.10
IUPAC Name5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(C3NC(CO)C(O)C3(F)F)c[nH]c12
InChIInChI=1S/C11H13F2N5O2/c12-11(13)8(18-5(2-19)9(11)20)4-1-15-7-6(4)16-3-17-10(7)14/h1,3,5,8-9,15,18-20H,2H2,(H2,14,16,17)
InChIKeyOGFZWRPJJPKBFS-UHFFFAOYSA-N
XLogP-0.46
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(2-fluoroethylsulfanylmethyl)pyrrolidine-3,4-diol
CID 10236743
[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
CID 90008224
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 73047496
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
(1R,2R,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
CID 159176531
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methylpyrrolidin-3-ol
CID 169188122
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-propylpyrrolidine-3,4-diol
CID 10171596
(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
CID 118208350
(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol
CID 11738816
(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-(hydroxymethyl)oxolan-3-ol
CID 5274102
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol (CID 123707001) is 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol is Nc1ncnc2c(C3NC(CO)C(O)C3(F)F)c[nH]c12.
What is the InChIKey of 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is OGFZWRPJJPKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2/c12-11(13)8(18-5(2-19)9(11)20)4-1-15-7-6(4)16-3-17-10(7)14/h1,3,5,8-9,15,18-20H,2H2,(H2,14,16,17).
What are the key properties of 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol?
5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 285.25 g/mol, XLogP of -0.46, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 123707001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).