[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C19H24IN3O9 — CID 70022242

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)CCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I
InChIInChI=1S/C19H24IN3O9/c1-9(24)6-5-7-29-19(28)22-16-13(20)8-23(18(27)21-16)17-15(32-12(4)26)14(10(2)30-17)31-11(3)25/h8,10,14-15,17H,5-7H2,1-4H3,(H,21,22,27,28)/t10-,14-,15-,17-/m1/s1
InChIKeyVLCAGTLBBSGIPN-GWBBYGMBSA-N
MW565.32 g/mol
LogP1.55
Rot. Bonds8

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 70022242) has the molecular formula C19H24IN3O9 and a molecular weight of 565.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID70022242
Molecular FormulaC19H24IN3O9
Molecular Weight565.32 g/mol
Exact Mass565.06
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCC(=O)CCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I
InChIInChI=1S/C19H24IN3O9/c1-9(24)6-5-7-29-19(28)22-16-13(20)8-23(18(27)21-16)17-15(32-12(4)26)14(10(2)30-17)31-11(3)25/h8,10,14-15,17H,5-7H2,1-4H3,(H,21,22,27,28)/t10-,14-,15-,17-/m1/s1
InChIKeyVLCAGTLBBSGIPN-GWBBYGMBSA-N
XLogP1.55
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54201276
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(2-phenylsulfanylethoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54235951
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 54231499
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
3-phenylsulfanylpropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 150932988
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 70022242) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)CCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1I.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is VLCAGTLBBSGIPN-GWBBYGMBSA-N. The full InChI is InChI=1S/C19H24IN3O9/c1-9(24)6-5-7-29-19(28)22-16-13(20)8-23(18(27)21-16)17-15(32-12(4)26)14(10(2)30-17)31-11(3)25/h8,10,14-15,17H,5-7H2,1-4H3,(H,21,22,27,28)/t10-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 565.32 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-iodo-2-oxo-4-(4-oxopentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 70022242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).