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

C18H21N5O2S — CID 11749053

IUPAC(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c([C@@H]3N[C@H](CSCc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)/t12-,14+,16-,17+/m1/s1
InChIKeyFMPORPLMRXTYNC-UOJCXKCYSA-N
MW371.47 g/mol
LogP1.21
Rot. Bonds5

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

(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol (PubChem CID 11749053) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol
PubChem CID11749053
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESNc1ncnc2c([C@@H]3N[C@H](CSCc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)/t12-,14+,16-,17+/m1/s1
InChIKeyFMPORPLMRXTYNC-UOJCXKCYSA-N
XLogP1.21
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol (CID 11749053) is (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol is Nc1ncnc2c([C@@H]3N[C@H](CSCc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol?
The InChIKey is FMPORPLMRXTYNC-UOJCXKCYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c19-18-15-13(21-9-22-18)11(6-20-15)14-17(25)16(24)12(23-14)8-26-7-10-4-2-1-3-5-10/h1-6,9,12,14,16-17,20,23-25H,7-8H2,(H2,19,21,22)/t12-,14+,16-,17+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol?
(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol has a molecular weight of 371.47 g/mol, XLogP of 1.21, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(benzylsulfanylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 11749053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).