1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H25N3O7 — CID 91333940

IUPAC1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCC(=O)CCN(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O7/c1-9-6-19(16(24)17-14(9)23)15-13(12(22)11(7-20)26-15)25-8-10(21)4-5-18(2)3/h6,11-13,15,20,22H,4-5,7-8H2,1-3H3,(H,17,23,24)/t11-,12-,13-,15-/m1/s1
InChIKeySFKNZJBZFSSXIB-RGCMKSIDSA-N
MW371.39 g/mol
LogP-2.00
Rot. Bonds8

About 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 91333940) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID91333940
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC Name1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCC(=O)CCN(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C16H25N3O7/c1-9-6-19(16(24)17-14(9)23)15-13(12(22)11(7-20)26-15)25-8-10(21)4-5-18(2)3/h6,11-13,15,20,22H,4-5,7-8H2,1-3H3,(H,17,23,24)/t11-,12-,13-,15-/m1/s1
InChIKeySFKNZJBZFSSXIB-RGCMKSIDSA-N
XLogP-2.00
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[4-hydroxy-5-[[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90760765
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride
CID 159670527
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(4-imidazol-1-ylbutoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23568297
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
CID 22209726
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 91333940) is 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OCC(=O)CCN(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SFKNZJBZFSSXIB-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H25N3O7/c1-9-6-19(16(24)17-14(9)23)15-13(12(22)11(7-20)26-15)25-8-10(21)4-5-18(2)3/h6,11-13,15,20,22H,4-5,7-8H2,1-3H3,(H,17,23,24)/t11-,12-,13-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 371.39 g/mol, XLogP of -2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 91333940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).