(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol

C13H15F2N3O2 — CID 159735294

IUPAC(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESCc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12
InChIInChI=1S/C13H15F2N3O2/c1-6-10-11(18-5-17-6)8(3-16-10)9-2-7(4-19)12(20)13(9,14)15/h3,5,7,9,12,16,19-20H,2,4H2,1H3/t7-,9+,12-/m1/s1
InChIKeyFJEZXAXQKZWDDF-VFWDIBGWSA-N
MW283.28 g/mol
LogP1.36
Rot. Bonds2

About (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol

(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol (PubChem CID 159735294) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol
PubChem CID159735294
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESCc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12
InChIInChI=1S/C13H15F2N3O2/c1-6-10-11(18-5-17-6)8(3-16-10)9-2-7(4-19)12(20)13(9,14)15/h3,5,7,9,12,16,19-20H,2,4H2,1H3/t7-,9+,12-/m1/s1
InChIKeyFJEZXAXQKZWDDF-VFWDIBGWSA-N
XLogP1.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
CID 159176531
5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-3-ol
CID 123707001
[(2R,3R,4S,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-1-yl]methyl dihydrogen phosphate
CID 118214846
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methylpyrrolidin-3-ol
CID 169188122
2-[(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]ethanol
CID 123946713
[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 158456799
[(1R,2R,3S,4S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-hydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylbutanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-3-methylpentanoate;[(1R,2R,3S,4S)-2,3-dihydroxy-4-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl]methyl (2S)-2-amino-4-methylpentanoate;[(1S,2R,3R,5S)-2-hydroxy-3-(hydroxymethyl)-5-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate;[(1R,2S,3S,5R)-2-hydroxy-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 157078663
4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 158298340
7-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 158298338
7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol
CID 160708758
(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-ethylpyrrolidine-3,4-diol
CID 21044337

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol?
The IUPAC name of (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol (CID 159735294) is (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol.
What is the SMILES notation for (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol?
The canonical SMILES for (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol is Cc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)C3(F)F)c[nH]c12.
What is the InChIKey of (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol?
The InChIKey is FJEZXAXQKZWDDF-VFWDIBGWSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-6-10-11(18-5-17-6)8(3-16-10)9-2-7(4-19)12(20)13(9,14)15/h3,5,7,9,12,16,19-20H,2,4H2,1H3/t7-,9+,12-/m1/s1.
What are the key properties of (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol?
(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol has a molecular weight of 283.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol is sourced from PubChem (CID 159735294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).