5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione

C30H48N6O7 — CID 90883758

IUPAC5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCOC1CC(n2cc(C#CCCCCc3cn(CC(C)(C)CCOC(C)(C)CCN)nn3)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C30H48N6O7/c1-29(2,13-15-42-30(3,4)12-14-31)20-35-18-23(33-34-35)11-9-7-6-8-10-22-17-36(28(39)32-27(22)38)26-16-24(41-21-40-5)25(19-37)43-26/h17-18,24-26,37H,6-7,9,11-16,19-21,31H2,1-5H3,(H,32,38,39)
InChIKeySIHDZJOMLZRLNZ-UHFFFAOYSA-N
MW604.75 g/mol
LogP1.72
Rot. Bonds17

About 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione

5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 90883758) has the molecular formula C30H48N6O7 and a molecular weight of 604.75 g/mol. Its IUPAC name is 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID90883758
Molecular FormulaC30H48N6O7
Molecular Weight604.75 g/mol
Exact Mass604.36
IUPAC Name5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOCOC1CC(n2cc(C#CCCCCc3cn(CC(C)(C)CCOC(C)(C)CCN)nn3)c(=O)[nH]c2=O)OC1CO
InChIInChI=1S/C30H48N6O7/c1-29(2,13-15-42-30(3,4)12-14-31)20-35-18-23(33-34-35)11-9-7-6-8-10-22-17-36(28(39)32-27(22)38)26-16-24(41-21-40-5)25(19-37)43-26/h17-18,24-26,37H,6-7,9,11-16,19-21,31H2,1-5H3,(H,32,38,39)
InChIKeySIHDZJOMLZRLNZ-UHFFFAOYSA-N
XLogP1.72
TPSA168.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 157151296
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
2-cyanoethyl [(2R,3R,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-(3,4,5-trimethyl-2-propan-2-ylheptan-3-yl)oxyethyl phosphate
CID 130346696
5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118402740

Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione (CID 90883758) is 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione is COCOC1CC(n2cc(C#CCCCCc3cn(CC(C)(C)CCOC(C)(C)CCN)nn3)c(=O)[nH]c2=O)OC1CO.
What is the InChIKey of 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SIHDZJOMLZRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O7/c1-29(2,13-15-42-30(3,4)12-14-31)20-35-18-23(33-34-35)11-9-7-6-8-10-22-17-36(28(39)32-27(22)38)26-16-24(41-21-40-5)25(19-37)43-26/h17-18,24-26,37H,6-7,9,11-16,19-21,31H2,1-5H3,(H,32,38,39).
What are the key properties of 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione?
5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 604.75 g/mol, XLogP of 1.72, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 90883758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).