4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

C30H31N3O4S — CID 11398434

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)n1
InChIInChI=1S/C30H31N3O4S/c31-26-16-17-33(30(34)32-26)29-28(37-20-24-14-8-3-9-15-24)27(36-19-23-12-6-2-7-13-23)25(38-29)21-35-18-22-10-4-1-5-11-22/h1-17,25,27-29H,18-21H2,(H2,31,32,34)/t25-,27-,28+,29-/m1/s1
InChIKeyDEZPSBMONSHGFT-HVQBEUSNSA-N
MW529.66 g/mol
LogP4.83
Rot. Bonds11

About 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (PubChem CID 11398434) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
PubChem CID11398434
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)n1
InChIInChI=1S/C30H31N3O4S/c31-26-16-17-33(30(34)32-26)29-28(37-20-24-14-8-3-9-15-24)27(36-19-23-12-6-2-7-13-23)25(38-29)21-35-18-22-10-4-1-5-11-22/h1-17,25,27-29H,18-21H2,(H2,31,32,34)/t25-,27-,28+,29-/m1/s1
InChIKeyDEZPSBMONSHGFT-HVQBEUSNSA-N
XLogP4.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
4-amino-1-[3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905769
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
CID 165408929
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate
CID 165408918
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
4-amino-1-[3-hydroxy-3-methyl-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 144905759
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
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
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one (CID 11398434) is 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
The InChIKey is DEZPSBMONSHGFT-HVQBEUSNSA-N. The full InChI is InChI=1S/C30H31N3O4S/c31-26-16-17-33(30(34)32-26)29-28(37-20-24-14-8-3-9-15-24)27(36-19-23-12-6-2-7-13-23)25(38-29)21-35-18-22-10-4-1-5-11-22/h1-17,25,27-29H,18-21H2,(H2,31,32,34)/t25-,27-,28+,29-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one has a molecular weight of 529.66 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11398434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).