[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C18H28N4O9 — CID 66831528

IUPAC[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@]2(C)O)c(=O)n1
InChIInChI=1S/C18H28N4O9/c1-5-29-16(26)21-11-6-7-22(15(25)20-11)18(28)17(4,27)13(10(8-23)31-18)30-14(24)12(19)9(2)3/h6-7,9-10,12-13,23,27-28H,5,8,19H2,1-4H3,(H,20,21,25,26)/t10-,12+,13-,17-,18-/m1/s1
InChIKeyLLNYXVOFLWSWBZ-CZGBLHMCSA-N
MW444.44 g/mol
LogP-1.55
Rot. Bonds7

About [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 66831528) has the molecular formula C18H28N4O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID66831528
Molecular FormulaC18H28N4O9
Molecular Weight444.44 g/mol
Exact Mass444.19
IUPAC Name[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@]2(C)O)c(=O)n1
InChIInChI=1S/C18H28N4O9/c1-5-29-16(26)21-11-6-7-22(15(25)20-11)18(28)17(4,27)13(10(8-23)31-18)30-14(24)12(19)9(2)3/h6-7,9-10,12-13,23,27-28H,5,8,19H2,1-4H3,(H,20,21,25,26)/t10-,12+,13-,17-,18-/m1/s1
InChIKeyLLNYXVOFLWSWBZ-CZGBLHMCSA-N
XLogP-1.55
TPSA195.46 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 66831528) is [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CCOC(=O)Nc1ccn([C@]2(O)O[C@H](CO)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@@]2(C)O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is LLNYXVOFLWSWBZ-CZGBLHMCSA-N. The full InChI is InChI=1S/C18H28N4O9/c1-5-29-16(26)21-11-6-7-22(15(25)20-11)18(28)17(4,27)13(10(8-23)31-18)30-14(24)12(19)9(2)3/h6-7,9-10,12-13,23,27-28H,5,8,19H2,1-4H3,(H,20,21,25,26)/t10-,12+,13-,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate?
[(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 444.44 g/mol, XLogP of -1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 66831528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).