7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C17H18N4O3S — CID 135981935

IUPAC7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C17H18N4O3S/c22-15-11(7-25-9-4-2-1-3-5-9)21-13(16(15)23)10-6-18-14-12(10)19-8-20-17(14)24/h1-6,8,11,13,15-16,18,21-23H,7H2,(H,19,20,24)/t11-,13+,15-,16+/m1/s1
InChIKeyRILVLBFFRDXSEY-JMGFVUJMSA-N
MW358.42 g/mol
LogP0.78
Rot. Bonds4

About 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135981935) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135981935
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C17H18N4O3S/c22-15-11(7-25-9-4-2-1-3-5-9)21-13(16(15)23)10-6-18-14-12(10)19-8-20-17(14)24/h1-6,8,11,13,15-16,18,21-23H,7H2,(H,19,20,24)/t11-,13+,15-,16+/m1/s1
InChIKeyRILVLBFFRDXSEY-JMGFVUJMSA-N
XLogP0.78
TPSA114.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135981935) is 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c([C@@H]3N[C@H](CSc4ccccc4)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is RILVLBFFRDXSEY-JMGFVUJMSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-15-11(7-25-9-4-2-1-3-5-9)21-13(16(15)23)10-6-18-14-12(10)19-8-20-17(14)24/h1-6,8,11,13,15-16,18,21-23H,7H2,(H,19,20,24)/t11-,13+,15-,16+/m1/s1.
What are the key properties of 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 358.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135981935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).