2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

C20H29N3O10 — CID 70953113

IUPAC2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](C)CC2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1
InChIInChI=1S/C20H29N3O10/c1-12-11-16(18(32-12)23-6-5-17(21-13(2)24)22-19(23)27)33-20(30-9-7-28-14(3)25)31-10-8-29-15(4)26/h5-6,12,16,18,20H,7-11H2,1-4H3,(H,21,22,24,27)/t12-,16?,18-/m1/s1
InChIKeyDPFQITCRPOEAGH-VALIOXDKSA-N
MW471.46 g/mol
LogP0.34
Rot. Bonds12

About 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (PubChem CID 70953113) has the molecular formula C20H29N3O10 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
PubChem CID70953113
Molecular FormulaC20H29N3O10
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Name2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](C)CC2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1
InChIInChI=1S/C20H29N3O10/c1-12-11-16(18(32-12)23-6-5-17(21-13(2)24)22-19(23)27)33-20(30-9-7-28-14(3)25)31-10-8-29-15(4)26/h5-6,12,16,18,20H,7-11H2,1-4H3,(H,21,22,24,27)/t12-,16?,18-/m1/s1
InChIKeyDPFQITCRPOEAGH-VALIOXDKSA-N
XLogP0.34
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 50.34
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953080
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70956038
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 130474501
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 176874084
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-acetyloxy-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-3-yl] acetate
CID 59016530

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The IUPAC name of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate (CID 70953113) is 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate.
What is the SMILES notation for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The canonical SMILES for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](C)CC2OC(OCCOC(C)=O)OCCOC(C)=O)c(=O)n1.
What is the InChIKey of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
The InChIKey is DPFQITCRPOEAGH-VALIOXDKSA-N. The full InChI is InChI=1S/C20H29N3O10/c1-12-11-16(18(32-12)23-6-5-17(21-13(2)24)22-19(23)27)33-20(30-9-7-28-14(3)25)31-10-8-29-15(4)26/h5-6,12,16,18,20H,7-11H2,1-4H3,(H,21,22,24,27)/t12-,16?,18-/m1/s1.
What are the key properties of 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate?
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate has a molecular weight of 471.46 g/mol, XLogP of 0.34, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-methyloxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate is sourced from PubChem (CID 70953113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).