4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one

C11H17N3O6 — CID 175232169

IUPAC4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCOO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C11H17N3O6/c1-5-3-14(11(17)13-9(5)12)10-8(20-18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7+,8-,10-/m1/s1
InChIKeyNYEGYUUPTJEUMC-IBCQBUCCSA-N
MW287.27 g/mol
LogP-1.67
Rot. Bonds4

About 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 175232169) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID175232169
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCOO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O
InChIInChI=1S/C11H17N3O6/c1-5-3-14(11(17)13-9(5)12)10-8(20-18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7+,8-,10-/m1/s1
InChIKeyNYEGYUUPTJEUMC-IBCQBUCCSA-N
XLogP-1.67
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
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)-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,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidine-5-carbaldehyde
CID 137355465
4-amino-5-chloro-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 162660228
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
4-amino-1-[5-(aminomethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 156513859
4-amino-1-[(5S,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111
2-[(2R,3R,4R,5R)-2-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-octylacetamide
CID 11026313
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;2-dihydroxyphosphinothioylacetic acid
CID 121380337

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one (CID 175232169) is 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one is COO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is NYEGYUUPTJEUMC-IBCQBUCCSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-5-3-14(11(17)13-9(5)12)10-8(20-18-2)7(16)6(4-15)19-10/h3,6-8,10,15-16H,4H2,1-2H3,(H2,12,13,17)/t6-,7+,8-,10-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 287.27 g/mol, XLogP of -1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 175232169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).