[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

C20H31N3O8 — CID 142660910

IUPAC[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=Cc1cn([C@]2(C(=O)OCC(CC)(CC)COC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C20H31N3O8/c1-5-12-8-23(18(28)22-16(12)21)20(15(26)14(25)13(9-24)31-20)17(27)30-11-19(6-2,7-3)10-29-4/h5,8,13-15,24-26H,1,6-7,9-11H2,2-4H3,(H2,21,22,28)/t13-,14-,15-,20+/m1/s1
InChIKeyPMNUYGYURFTCMS-RTEYEHBSSA-N
MW441.48 g/mol
LogP-0.77
Rot. Bonds10

About [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate

[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 142660910) has the molecular formula C20H31N3O8 and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID142660910
Molecular FormulaC20H31N3O8
Molecular Weight441.48 g/mol
Exact Mass441.21
IUPAC Name[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
SMILESC=Cc1cn([C@]2(C(=O)OCC(CC)(CC)COC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C20H31N3O8/c1-5-12-8-23(18(28)22-16(12)21)20(15(26)14(25)13(9-24)31-20)17(27)30-11-19(6-2,7-3)10-29-4/h5,8,13-15,24-26H,1,6-7,9-11H2,2-4H3,(H2,21,22,28)/t13-,14-,15-,20+/m1/s1
InChIKeyPMNUYGYURFTCMS-RTEYEHBSSA-N
XLogP-0.77
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate with MolForge

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Related Compounds

2-methylsulfanylpropyl (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142660893
1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
4-amino-1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(2-methylpropanoyl)oxolan-2-yl]pyrimidin-2-one
CID 154221371
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 67853956
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
CID 137355465
methyl 3-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate
CID 54077597
[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate
CID 56625179
4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 141164748
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 22795102

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The IUPAC name of [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate (CID 142660910) is [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The canonical SMILES for [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is C=Cc1cn([C@]2(C(=O)OCC(CC)(CC)COC)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N.
What is the InChIKey of [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
The InChIKey is PMNUYGYURFTCMS-RTEYEHBSSA-N. The full InChI is InChI=1S/C20H31N3O8/c1-5-12-8-23(18(28)22-16(12)21)20(15(26)14(25)13(9-24)31-20)17(27)30-11-19(6-2,7-3)10-29-4/h5,8,13-15,24-26H,1,6-7,9-11H2,2-4H3,(H2,21,22,28)/t13-,14-,15-,20+/m1/s1.
What are the key properties of [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate?
[2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 441.48 g/mol, XLogP of -0.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(methoxymethyl)butyl] (2S,3R,4S,5R)-2-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 142660910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).