[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate

C22H31N3O11 — CID 101083860

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCCN(CC)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H31N3O11/c1-7-24(8-2)17-9-16(30)23-22(31)25(17)21-20(35-14(6)29)19(34-13(5)28)18(33-12(4)27)15(36-21)10-32-11(3)26/h9,15,18-21H,7-8,10H2,1-6H3,(H,23,30,31)/t15-,18-,19+,20-,21-/m1/s1
InChIKeyCIZVKWFFPLMLAG-CMWLGVBASA-N
MW513.50 g/mol
LogP-0.36
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 101083860) has the molecular formula C22H31N3O11 and a molecular weight of 513.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
PubChem CID101083860
Molecular FormulaC22H31N3O11
Molecular Weight513.50 g/mol
Exact Mass513.20
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCCN(CC)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H31N3O11/c1-7-24(8-2)17-9-16(30)23-22(31)25(17)21-20(35-14(6)29)19(34-13(5)28)18(33-12(4)27)15(36-21)10-32-11(3)26/h9,15,18-21H,7-8,10H2,1-6H3,(H,23,30,31)/t15-,18-,19+,20-,21-/m1/s1
InChIKeyCIZVKWFFPLMLAG-CMWLGVBASA-N
XLogP-0.36
TPSA172.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 101083864
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
CID 23423402
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
CID 124898576
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(diethylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 10949942
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
CID 3996672
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate (CID 101083860) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate is CCN(CC)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is CIZVKWFFPLMLAG-CMWLGVBASA-N. The full InChI is InChI=1S/C22H31N3O11/c1-7-24(8-2)17-9-16(30)23-22(31)25(17)21-20(35-14(6)29)19(34-13(5)28)18(33-12(4)27)15(36-21)10-32-11(3)26/h9,15,18-21H,7-8,10H2,1-6H3,(H,23,30,31)/t15-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 513.50 g/mol, XLogP of -0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(diethylamino)-2,4-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101083860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).