[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate

C11H16N4O5S — CID 165409033

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
SMILESNCC(=O)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C11H16N4O5S/c12-3-7(16)20-4-5-8(17)9(18)10(21-5)15-2-1-6(13)14-11(15)19/h1-2,5,8-10,17-18H,3-4,12H2,(H2,13,14,19)/t5-,8?,9?,10-/m1/s1
InChIKeyDBVQCIPSJYQKOU-KRFMOSSFSA-N
MW316.34 g/mol
LogP-2.34
Rot. Bonds4

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate (PubChem CID 165409033) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
PubChem CID165409033
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
SMILESNCC(=O)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(O)C1O
InChIInChI=1S/C11H16N4O5S/c12-3-7(16)20-4-5-8(17)9(18)10(21-5)15-2-1-6(13)14-11(15)19/h1-2,5,8-10,17-18H,3-4,12H2,(H2,13,14,19)/t5-,8?,9?,10-/m1/s1
InChIKeyDBVQCIPSJYQKOU-KRFMOSSFSA-N
XLogP-2.34
TPSA153.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
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
4-amino-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 155736143
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-aminobutanoate
CID 59612645
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
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate (CID 165409033) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate is NCC(=O)OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(O)C1O.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate?
The InChIKey is DBVQCIPSJYQKOU-KRFMOSSFSA-N. The full InChI is InChI=1S/C11H16N4O5S/c12-3-7(16)20-4-5-8(17)9(18)10(21-5)15-2-1-6(13)14-11(15)19/h1-2,5,8-10,17-18H,3-4,12H2,(H2,13,14,19)/t5-,8?,9?,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate has a molecular weight of 316.34 g/mol, XLogP of -2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate is sourced from PubChem (CID 165409033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).