[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate

C16H21N3O8 — CID 18392851

IUPAC[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](C(OC(C)=O)C(C)=O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C16H21N3O8/c1-7(20)11(25-8(2)21)12-13(26-9(3)22)14(24-4)15(27-12)19-6-5-10(17)18-16(19)23/h5-6,11-15H,1-4H3,(H2,17,18,23)/t11?,12-,13-,14-,15-/m1/s1
InChIKeyOWEYNRGNHLWMAF-XSISWNRUSA-N
MW383.36 g/mol
LogP-0.81
Rot. Bonds6

About [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate

[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate (PubChem CID 18392851) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate
PubChem CID18392851
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](C(OC(C)=O)C(C)=O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C16H21N3O8/c1-7(20)11(25-8(2)21)12-13(26-9(3)22)14(24-4)15(27-12)19-6-5-10(17)18-16(19)23/h5-6,11-15H,1-4H3,(H2,17,18,23)/t11?,12-,13-,14-,15-/m1/s1
InChIKeyOWEYNRGNHLWMAF-XSISWNRUSA-N
XLogP-0.81
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
CID 69225613
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 15612713
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
4-amino-1-[(2R,5R)-5-(4-amino-1-hydroxybutyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 170356368
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 66991095
[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 126578608
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate (CID 18392851) is [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate is CO[C@@H]1[C@H](OC(C)=O)[C@@H](C(OC(C)=O)C(C)=O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate?
The InChIKey is OWEYNRGNHLWMAF-XSISWNRUSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-7(20)11(25-8(2)21)12-13(26-9(3)22)14(24-4)15(27-12)19-6-5-10(17)18-16(19)23/h5-6,11-15H,1-4H3,(H2,17,18,23)/t11?,12-,13-,14-,15-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate?
[(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate has a molecular weight of 383.36 g/mol, XLogP of -0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-(1-acetyloxy-2-oxopropyl)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 18392851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).