[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H37FN5O11P — CID 118885514

IUPAC[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC1C=CN([C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)C(=O)N1
InChIInChI=1S/C23H37FN5O11P/c1-14-8-9-29(20(33)27-14)17-15(24)16(30)23(40-17,10-26-28-25)11-37-41(34,38-12-35-18(31)21(2,3)4)39-13-36-19(32)22(5,6)7/h8-9,14-17,30H,10-13H2,1-7H3,(H,27,33)/t14?,15-,16+,17-,23-/m1/s1
InChIKeyVYAWVANNWCFLCO-QOJGBXKBSA-N
MW609.55 g/mol
LogP3.27
Rot. Bonds12

About [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 118885514) has the molecular formula C23H37FN5O11P and a molecular weight of 609.55 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID118885514
Molecular FormulaC23H37FN5O11P
Molecular Weight609.55 g/mol
Exact Mass609.22
IUPAC Name[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC1C=CN([C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)C(=O)N1
InChIInChI=1S/C23H37FN5O11P/c1-14-8-9-29(20(33)27-14)17-15(24)16(30)23(40-17,10-26-28-25)11-37-41(34,38-12-35-18(31)21(2,3)4)39-13-36-19(32)22(5,6)7/h8-9,14-17,30H,10-13H2,1-7H3,(H,27,33)/t14?,15-,16+,17-,23-/m1/s1
InChIKeyVYAWVANNWCFLCO-QOJGBXKBSA-N
XLogP3.27
TPSA207.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 118885514) is [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC1C=CN([C@@H]2O[C@](CN=[N+]=[N-])(COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)[C@@H](O)[C@H]2F)C(=O)N1.
What is the InChIKey of [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VYAWVANNWCFLCO-QOJGBXKBSA-N. The full InChI is InChI=1S/C23H37FN5O11P/c1-14-8-9-29(20(33)27-14)17-15(24)16(30)23(40-17,10-26-28-25)11-37-41(34,38-12-35-18(31)21(2,3)4)39-13-36-19(32)22(5,6)7/h8-9,14-17,30H,10-13H2,1-7H3,(H,27,33)/t14?,15-,16+,17-,23-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 609.55 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-2-(azidomethyl)-4-fluoro-3-hydroxy-5-(6-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118885514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).