1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C11H16N2O5 — CID 126578655

IUPAC1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@H]1[C@H](CO)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-6-7(4-14)8(5-15)18-10(6)13-3-2-9(16)12-11(13)17/h2-3,6-8,10,14-15H,4-5H2,1H3,(H,12,16,17)/t6-,7+,8-,10-/m1/s1
InChIKeyZAVIYFAIIROGRK-IBCQBUCCSA-N
MW256.26 g/mol
LogP-1.33
Rot. Bonds3

About 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 126578655) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID126578655
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@H]1[C@H](CO)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-6-7(4-14)8(5-15)18-10(6)13-3-2-9(16)12-11(13)17/h2-3,6-8,10,14-15H,4-5H2,1H3,(H,12,16,17)/t6-,7+,8-,10-/m1/s1
InChIKeyZAVIYFAIIROGRK-IBCQBUCCSA-N
XLogP-1.33
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 170333749
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 157236336
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 126578655) is 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is C[C@@H]1[C@H](CO)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZAVIYFAIIROGRK-IBCQBUCCSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-6-7(4-14)8(5-15)18-10(6)13-3-2-9(16)12-11(13)17/h2-3,6-8,10,14-15H,4-5H2,1H3,(H,12,16,17)/t6-,7+,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of -1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 126578655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).