[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate

C18H26N6O6 — CID 58777178

IUPAC[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
SMILESCCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C18H26N6O6/c1-3-4-7-20-14(25)5-6-16(26)29-10-13-12(22-23-19)8-15(30-13)24-9-11(2)17(27)21-18(24)28/h9,12-13,15H,3-8,10H2,1-2H3,(H,20,25)(H,21,27,28)/t12-,13-,15-/m1/s1
InChIKeyHLYIJDJNRIIWBN-UMVBOHGHSA-N
MW422.44 g/mol
LogP1.05
Rot. Bonds10

About [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate

[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate (PubChem CID 58777178) has the molecular formula C18H26N6O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
PubChem CID58777178
Molecular FormulaC18H26N6O6
Molecular Weight422.44 g/mol
Exact Mass422.19
IUPAC Name[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
SMILESCCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C18H26N6O6/c1-3-4-7-20-14(25)5-6-16(26)29-10-13-12(22-23-19)8-15(30-13)24-9-11(2)17(27)21-18(24)28/h9,12-13,15H,3-8,10H2,1-2H3,(H,20,25)(H,21,27,28)/t12-,13-,15-/m1/s1
InChIKeyHLYIJDJNRIIWBN-UMVBOHGHSA-N
XLogP1.05
TPSA168.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(docosylamino)oxyphosphoryl]formate
CID 57359976
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[methyl-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]amino]butanoate
CID 159713234
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyl-(3-hexadecoxypropoxy)phosphinic acid
CID 10078076
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 10981802

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate?
The IUPAC name of [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate (CID 58777178) is [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate?
The canonical SMILES for [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate is CCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate?
The InChIKey is HLYIJDJNRIIWBN-UMVBOHGHSA-N. The full InChI is InChI=1S/C18H26N6O6/c1-3-4-7-20-14(25)5-6-16(26)29-10-13-12(22-23-19)8-15(30-13)24-9-11(2)17(27)21-18(24)28/h9,12-13,15H,3-8,10H2,1-2H3,(H,20,25)(H,21,27,28)/t12-,13-,15-/m1/s1.
What are the key properties of [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate?
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate has a molecular weight of 422.44 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate is sourced from PubChem (CID 58777178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).