[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate

C18H25N3O8 — CID 54357804

IUPAC[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CC)[C@H]2OC(=O)CC)c(=O)n1
InChIInChI=1S/C18H25N3O8/c1-4-12(23)19-11-7-8-21(18(26)20-11)17-16(29-14(25)6-3)15(10(9-22)27-17)28-13(24)5-2/h7-8,10,15-17,22H,4-6,9H2,1-3H3,(H,19,20,23,26)/t10-,15-,16-,17-/m1/s1
InChIKeyUKIUUDDSTAELQC-LEDZFWJESA-N
MW411.41 g/mol
LogP0.13
Rot. Bonds8

About [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate

[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate (PubChem CID 54357804) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
PubChem CID54357804
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CC)[C@H]2OC(=O)CC)c(=O)n1
InChIInChI=1S/C18H25N3O8/c1-4-12(23)19-11-7-8-21(18(26)20-11)17-16(29-14(25)6-3)15(10(9-22)27-17)28-13(24)5-2/h7-8,10,15-17,22H,4-6,9H2,1-3H3,(H,19,20,23,26)/t10-,15-,16-,17-/m1/s1
InChIKeyUKIUUDDSTAELQC-LEDZFWJESA-N
XLogP0.13
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-2-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-5-(hydroxymethyl)-4-propan-2-yloxycarbonyloxyoxolan-3-yl] propan-2-yl carbonate
CID 172874291
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
N-[2-oxo-1-[(2R,3S,4S)-3,4,5-trimethyloxolan-2-yl]pyrimidin-4-yl]propanamide
CID 58196295
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 159910265
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
(2S,3S,4S,5R)-3,4-dimethyl-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolane-2-carboxylic acid
CID 58196153
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate (CID 54357804) is [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate is CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CC)[C@H]2OC(=O)CC)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate?
The InChIKey is UKIUUDDSTAELQC-LEDZFWJESA-N. The full InChI is InChI=1S/C18H25N3O8/c1-4-12(23)19-11-7-8-21(18(26)20-11)17-16(29-14(25)6-3)15(10(9-22)27-17)28-13(24)5-2/h7-8,10,15-17,22H,4-6,9H2,1-3H3,(H,19,20,23,26)/t10-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate?
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate has a molecular weight of 411.41 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate is sourced from PubChem (CID 54357804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).