(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol

C17H18FN5O2S — CID 58682803

IUPAC(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
SMILESNc1ncnc2c([C@@H]3N[C@H](CSc4ccc(F)cc4)[C@H](O)C3O)c[nH]c12
InChIInChI=1S/C17H18FN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)/t11-,13+,15+,16?/m1/s1
InChIKeyDMSFZHRHRNCYPG-UOWYSBCISA-N
MW375.43 g/mol
LogP1.21
Rot. Bonds4

About (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol

(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol (PubChem CID 58682803) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
PubChem CID58682803
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
SMILESNc1ncnc2c([C@@H]3N[C@H](CSc4ccc(F)cc4)[C@H](O)C3O)c[nH]c12
InChIInChI=1S/C17H18FN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)/t11-,13+,15+,16?/m1/s1
InChIKeyDMSFZHRHRNCYPG-UOWYSBCISA-N
XLogP1.21
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
CID 10287147
(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrrolidine-3,4-diol
CID 58682787
(2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
CID 46190570
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(2-fluoroethylsulfanylmethyl)pyrrolidine-3,4-diol
CID 10236743
(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(propylsulfanylmethyl)pyrrolidine-3,4-diol
CID 11738816
(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-propylpyrrolidine-3,4-diol
CID 10171596
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423
2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid
CID 68936504
(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
CID 129120952
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
CID 123213746
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methylpyrrolidin-3-ol
CID 169188122

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol (CID 58682803) is (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol is Nc1ncnc2c([C@@H]3N[C@H](CSc4ccc(F)cc4)[C@H](O)C3O)c[nH]c12.
What is the InChIKey of (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The InChIKey is DMSFZHRHRNCYPG-UOWYSBCISA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)/t11-,13+,15+,16?/m1/s1.
What are the key properties of (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
(2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol has a molecular weight of 375.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 58682803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).