1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid

C21H25N3O8 — CID 66910844

IUPAC1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c([C@]2(NC(=O)OCc3ccccc3)CC[C@H](CO)OC2)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C21H25N3O8/c1-2-24-17(27)16(26)15(18(28)29)22-19(24)21(9-8-14(10-25)32-12-21)23-20(30)31-11-13-6-4-3-5-7-13/h3-7,14,25-26H,2,8-12H2,1H3,(H,23,30)(H,28,29)/t14-,21+/m1/s1
InChIKeyHXWVRWWQZXQAOJ-SZNDQCEHSA-N
MW447.44 g/mol
LogP0.96
Rot. Bonds7

About 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid

1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid (PubChem CID 66910844) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid
PubChem CID66910844
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c([C@]2(NC(=O)OCc3ccccc3)CC[C@H](CO)OC2)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C21H25N3O8/c1-2-24-17(27)16(26)15(18(28)29)22-19(24)21(9-8-14(10-25)32-12-21)23-20(30)31-11-13-6-4-3-5-7-13/h3-7,14,25-26H,2,8-12H2,1H3,(H,23,30)(H,28,29)/t14-,21+/m1/s1
InChIKeyHXWVRWWQZXQAOJ-SZNDQCEHSA-N
XLogP0.96
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid with MolForge

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Related Compounds

benzyl N-[1-[5-hydroxy-1-methyl-4-(1,2-oxazol-4-ylcarbamoyl)-6-oxopyrimidin-2-yl]cyclopropyl]carbamate
CID 162700856
2-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
CID 69478695
methyl 5-hydroxy-6-oxo-2-[1-(phenylmethoxycarbonylamino)cyclopropyl]-1H-pyrimidine-4-carboxylate
CID 135446262
ethyl 2-[1-(butoxycarbonylamino)cyclopentyl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylate
CID 70970116
benzyl N-(3-oxo-2-azabicyclo[2.2.1]heptan-4-yl)carbamate
CID 171107393
2-ethyl-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 103670874
benzyl N-[1-ethyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]carbamate
CID 68941837
benzyl N-(5-ethyl-7-methyl-4-oxopyrazolo[1,5-a]quinoxalin-8-yl)carbamate
CID 169095150
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid (CID 66910844) is 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid is CCn1c([C@]2(NC(=O)OCc3ccccc3)CC[C@H](CO)OC2)nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is HXWVRWWQZXQAOJ-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-2-24-17(27)16(26)15(18(28)29)22-19(24)21(9-8-14(10-25)32-12-21)23-20(30)31-11-13-6-4-3-5-7-13/h3-7,14,25-26H,2,8-12H2,1H3,(H,23,30)(H,28,29)/t14-,21+/m1/s1.
What are the key properties of 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid?
1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-hydroxy-2-[(3R,6R)-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-3-yl]-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 66910844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).