4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

C23H25N3O3S — CID 101108227

IUPAC4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)c(=O)n1
InChIInChI=1S/C23H25N3O3S/c24-21-11-12-26(23(27)25-21)22-13-19(29-15-18-9-5-2-6-10-18)20(30-22)16-28-14-17-7-3-1-4-8-17/h1-12,19-20,22H,13-16H2,(H2,24,25,27)/t19-,20-,22?/m0/s1
InChIKeyLGUZDMPXJBGLNN-ZDOMSUIMSA-N
MW423.54 g/mol
LogP3.63
Rot. Bonds8

About 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 101108227) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID101108227
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn(C2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)c(=O)n1
InChIInChI=1S/C23H25N3O3S/c24-21-11-12-26(23(27)25-21)22-13-19(29-15-18-9-5-2-6-10-18)20(30-22)16-28-14-17-7-3-1-4-8-17/h1-12,19-20,22H,13-16H2,(H2,24,25,27)/t19-,20-,22?/m0/s1
InChIKeyLGUZDMPXJBGLNN-ZDOMSUIMSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 10552514
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 175677721
4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905769
5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10838056
4-amino-1-[3-hydroxy-3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905759
4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
CID 10254825
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 11293510
4-amino-1-[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl]pyrimidin-2-one;(3S,4S,5R)-2-bromo-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolane;[(3S,4S,5R)-3-fluoro-4-[(4-methylphenyl)methoxy]-5-[(4-methylphenyl)methoxymethyl]thiolan-2-yl] acetate
CID 161377900
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
CID 152936801
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 101108227) is 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1ccn(C2C[C@H](OCc3ccccc3)[C@H](COCc3ccccc3)S2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is LGUZDMPXJBGLNN-ZDOMSUIMSA-N. The full InChI is InChI=1S/C23H25N3O3S/c24-21-11-12-26(23(27)25-21)22-13-19(29-15-18-9-5-2-6-10-18)20(30-22)16-28-14-17-7-3-1-4-8-17/h1-12,19-20,22H,13-16H2,(H2,24,25,27)/t19-,20-,22?/m0/s1.
What are the key properties of 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 423.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 101108227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).