ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate

C13H19N3O6 — CID 67463674

IUPACethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2C)c(=O)nc1N
InChIInChI=1S/C13H19N3O6/c1-3-21-12(19)7-4-16(13(20)15-10(7)14)11-6(2)9(18)8(5-17)22-11/h4,6,8-9,11,17-18H,3,5H2,1-2H3,(H2,14,15,20)/t6-,8-,9+,11-/m1/s1
InChIKeyRFCMBCIFDIIKMG-GPUHXXMPSA-N
MW313.31 g/mol
LogP-1.11
Rot. Bonds4

About ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate

ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate (PubChem CID 67463674) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate
PubChem CID67463674
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nameethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2C)c(=O)nc1N
InChIInChI=1S/C13H19N3O6/c1-3-21-12(19)7-4-16(13(20)15-10(7)14)11-6(2)9(18)8(5-17)22-11/h4,6,8-9,11,17-18H,3,5H2,1-2H3,(H2,14,15,20)/t6-,8-,9+,11-/m1/s1
InChIKeyRFCMBCIFDIIKMG-GPUHXXMPSA-N
XLogP-1.11
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate with MolForge

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Related Compounds

pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
ethyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidine-5-carboxylate
CID 161434445
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octadecanoylpyrimidin-2-one
CID 69347447
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hexadecanoylpyrimidin-2-one
CID 68805095
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 175232169
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;hydrochloride
CID 70466663
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate (CID 67463674) is ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate is CCOC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2C)c(=O)nc1N.
What is the InChIKey of ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate?
The InChIKey is RFCMBCIFDIIKMG-GPUHXXMPSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-3-21-12(19)7-4-16(13(20)15-10(7)14)11-6(2)9(18)8(5-17)22-11/h4,6,8-9,11,17-18H,3,5H2,1-2H3,(H2,14,15,20)/t6-,8-,9+,11-/m1/s1.
What are the key properties of ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate?
ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate has a molecular weight of 313.31 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 67463674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).