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

C17H18FN5O2S — CID 10287147

IUPAC2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
SMILESNc1ncnc2c(C3NC(CSc4ccc(F)cc4)C(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)
InChIKeyDMSFZHRHRNCYPG-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.21
Rot. Bonds4

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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol (PubChem CID 10287147) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
PubChem CID10287147
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Name2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol
SMILESNc1ncnc2c(C3NC(CSc4ccc(F)cc4)C(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)
InChIKeyDMSFZHRHRNCYPG-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The IUPAC name of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol (CID 10287147) is 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 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The canonical SMILES for 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol is Nc1ncnc2c(C3NC(CSc4ccc(F)cc4)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
The InChIKey is DMSFZHRHRNCYPG-UHFFFAOYSA-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).
What are the key properties of 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol?
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 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 10287147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).