7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C17H20N4O2S — CID 135981858

IUPAC7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC[C@@H](O)CCSc3ccccc3)c[nH]c12
InChIInChI=1S/C17H20N4O2S/c22-13(6-7-24-14-4-2-1-3-5-14)10-18-8-12-9-19-16-15(12)20-11-21-17(16)23/h1-5,9,11,13,18-19,22H,6-8,10H2,(H,20,21,23)/t13-/m0/s1
InChIKeyQYDQHEPZOHIZSI-ZDUSSCGKSA-N
MW344.44 g/mol
LogP1.88
Rot. Bonds8

About 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135981858) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135981858
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(CNC[C@@H](O)CCSc3ccccc3)c[nH]c12
InChIInChI=1S/C17H20N4O2S/c22-13(6-7-24-14-4-2-1-3-5-14)10-18-8-12-9-19-16-15(12)20-11-21-17(16)23/h1-5,9,11,13,18-19,22H,6-8,10H2,(H,20,21,23)/t13-/m0/s1
InChIKeyQYDQHEPZOHIZSI-ZDUSSCGKSA-N
XLogP1.88
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135981858) is 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(CNC[C@@H](O)CCSc3ccccc3)c[nH]c12.
What is the InChIKey of 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is QYDQHEPZOHIZSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-13(6-7-24-14-4-2-1-3-5-14)10-18-8-12-9-19-16-15(12)20-11-21-17(16)23/h1-5,9,11,13,18-19,22H,6-8,10H2,(H,20,21,23)/t13-/m0/s1.
What are the key properties of 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[(2S)-2-hydroxy-4-phenylsulfanylbutyl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).