[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

C19H21N3O7 — CID 67463390

IUPAC[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
SMILESCOC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(-c3ccccc3)c(N)nc2=O)O1
InChIInChI=1S/C19H21N3O7/c1-11(23)28-15-8-13(10-27-19(25)26-2)29-17(15)22-9-14(16(20)21-18(22)24)12-6-4-3-5-7-12/h3-7,9,13,15,17H,8,10H2,1-2H3,(H2,20,21,24)/t13-,15+,17+/m0/s1
InChIKeyHMTFBFMQAUEGBO-YSVLISHTSA-N
MW403.39 g/mol
LogP1.49
Rot. Bonds5

About [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 67463390) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
PubChem CID67463390
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
SMILESCOC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(-c3ccccc3)c(N)nc2=O)O1
InChIInChI=1S/C19H21N3O7/c1-11(23)28-15-8-13(10-27-19(25)26-2)29-17(15)22-9-14(16(20)21-18(22)24)12-6-4-3-5-7-12/h3-7,9,13,15,17H,8,10H2,1-2H3,(H2,20,21,24)/t13-,15+,17+/m0/s1
InChIKeyHMTFBFMQAUEGBO-YSVLISHTSA-N
XLogP1.49
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409419
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2S,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408818
[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409193
[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 67459763
[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67464764
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-thiophen-3-ylpyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 100925590
[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate
CID 67463136
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
CID 167153298
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate (CID 67463390) is [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is COC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(-c3ccccc3)c(N)nc2=O)O1.
What is the InChIKey of [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is HMTFBFMQAUEGBO-YSVLISHTSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-11(23)28-15-8-13(10-27-19(25)26-2)29-17(15)22-9-14(16(20)21-18(22)24)12-6-4-3-5-7-12/h3-7,9,13,15,17H,8,10H2,1-2H3,(H2,20,21,24)/t13-,15+,17+/m0/s1.
What are the key properties of [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 403.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 67463390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).