1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C12H19N3O6 — CID 156637980

IUPAC1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(CCN)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-20-10-9(18)7(6-16)21-12(10,3-4-13)15-5-2-8(17)14-11(15)19/h2,5,7,9-10,16,18H,3-4,6,13H2,1H3,(H,14,17,19)/t7-,9-,10-,12-/m1/s1
InChIKeyOSAVBZTWRXWGEK-UGKPPGOTSA-N
MW301.30 g/mol
LogP-2.69
Rot. Bonds5

About 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 156637980) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID156637980
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(CCN)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O6/c1-20-10-9(18)7(6-16)21-12(10,3-4-13)15-5-2-8(17)14-11(15)19/h2,5,7,9-10,16,18H,3-4,6,13H2,1H3,(H,14,17,19)/t7-,9-,10-,12-/m1/s1
InChIKeyOSAVBZTWRXWGEK-UGKPPGOTSA-N
XLogP-2.69
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 69262466
CID 163212134
CID 163212134
1-[(2S,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-2-(methylamino)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 141284419
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 170659357
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 156637980) is 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(CCN)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OSAVBZTWRXWGEK-UGKPPGOTSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-20-10-9(18)7(6-16)21-12(10,3-4-13)15-5-2-8(17)14-11(15)19/h2,5,7,9-10,16,18H,3-4,6,13H2,1H3,(H,14,17,19)/t7-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 301.30 g/mol, XLogP of -2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 156637980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).