1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H20N2O8 — CID 166771906

IUPAC1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC(C)O[C@@]1(n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N2O8/c1-6-4-15(12(20)14-11(6)19)13(22-7(2)21-3)10(18)9(17)8(5-16)23-13/h4,7-10,16-18H,5H2,1-3H3,(H,14,19,20)/t7?,8-,9-,10-,13-/m1/s1
InChIKeyRKCVDASKBUHVPM-HDKLIBPASA-N
MW332.31 g/mol
LogP-2.42
Rot. Bonds5

About 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 166771906) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID166771906
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC(C)O[C@@]1(n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N2O8/c1-6-4-15(12(20)14-11(6)19)13(22-7(2)21-3)10(18)9(17)8(5-16)23-13/h4,7-10,16-18H,5H2,1-3H3,(H,14,19,20)/t7?,8-,9-,10-,13-/m1/s1
InChIKeyRKCVDASKBUHVPM-HDKLIBPASA-N
XLogP-2.42
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 89486812
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,3R,4S,5R)-2-dimethylsilyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154143591
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3S)-3-methoxybutan-2-yl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67961716
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87305898
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 166771906) is 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC(C)O[C@@]1(n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is RKCVDASKBUHVPM-HDKLIBPASA-N. The full InChI is InChI=1S/C13H20N2O8/c1-6-4-15(12(20)14-11(6)19)13(22-7(2)21-3)10(18)9(17)8(5-16)23-13/h4,7-10,16-18H,5H2,1-3H3,(H,14,19,20)/t7?,8-,9-,10-,13-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 332.31 g/mol, XLogP of -2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 166771906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).