[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate

C30H25N3O7S — CID 175034857

IUPAC[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
SMILESNc1ccn(C2S[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C30H25N3O7S/c31-23-16-17-33(30(37)32-23)26-25(40-29(36)21-14-8-3-9-15-21)24(39-28(35)20-12-6-2-7-13-20)22(41-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H2,31,32,37)/t22-,24-,25-,26?/m1/s1
InChIKeyGLBGOZCLYQPXBR-HLGCDXFVSA-N
MW571.61 g/mol
LogP3.75
Rot. Bonds8

About [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate

[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate (PubChem CID 175034857) has the molecular formula C30H25N3O7S and a molecular weight of 571.61 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
PubChem CID175034857
Molecular FormulaC30H25N3O7S
Molecular Weight571.61 g/mol
Exact Mass571.14
IUPAC Name[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
SMILESNc1ccn(C2S[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C30H25N3O7S/c31-23-16-17-33(30(37)32-23)26-25(40-29(36)21-14-8-3-9-15-21)24(39-28(35)20-12-6-2-7-13-20)22(41-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H2,31,32,37)/t22-,24-,25-,26?/m1/s1
InChIKeyGLBGOZCLYQPXBR-HLGCDXFVSA-N
XLogP3.75
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one;[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-4-methylthiolan-3-yl] benzoate
CID 158152645
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate
CID 10816149
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
[(3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 67965834
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91255075
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
CID 121315044

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate (CID 175034857) is [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate is Nc1ccn(C2S[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1.
What is the InChIKey of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate?
The InChIKey is GLBGOZCLYQPXBR-HLGCDXFVSA-N. The full InChI is InChI=1S/C30H25N3O7S/c31-23-16-17-33(30(37)32-23)26-25(40-29(36)21-14-8-3-9-15-21)24(39-28(35)20-12-6-2-7-13-20)22(41-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H2,31,32,37)/t22-,24-,25-,26?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate?
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate has a molecular weight of 571.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 175034857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).