1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H27N3O7 — CID 69251849

IUPAC1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCCOCCN(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O7/c1-10-8-19(16(23)17-14(10)22)15-13(21)12(20)11(26-15)9-25-7-6-24-5-4-18(2)3/h8,11-13,15,20-21H,4-7,9H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeyNHCBQFQLYGGFRR-RGCMKSIDSA-N
MW373.41 g/mol
LogP-1.94
Rot. Bonds9

About 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 69251849) has the molecular formula C16H27N3O7 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID69251849
Molecular FormulaC16H27N3O7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCCOCCN(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C16H27N3O7/c1-10-8-19(16(23)17-14(10)22)15-13(21)12(20)11(26-15)9-25-7-6-24-5-4-18(2)3/h8,11-13,15,20-21H,4-7,9H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1
InChIKeyNHCBQFQLYGGFRR-RGCMKSIDSA-N
XLogP-1.94
TPSA126.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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,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
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
CID 57121547
1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91333940
1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 89495285
(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 69251849) is 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](COCCOCCN(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NHCBQFQLYGGFRR-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H27N3O7/c1-10-8-19(16(23)17-14(10)22)15-13(21)12(20)11(26-15)9-25-7-6-24-5-4-18(2)3/h8,11-13,15,20-21H,4-7,9H2,1-3H3,(H,17,22,23)/t11-,12-,13-,15-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 373.41 g/mol, XLogP of -1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 69251849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).