1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine

C17H21N5O3 — CID 139796796

IUPAC1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine
SMILESCOC1=NCN([C@H]2C[C@H](OCc3ccccc3)[C@@H](CN=[N+]=[N-])O2)C=C1
InChIInChI=1S/C17H21N5O3/c1-23-16-7-8-22(12-19-16)17-9-14(15(25-17)10-20-21-18)24-11-13-5-3-2-4-6-13/h2-8,14-15,17H,9-12H2,1H3/t14-,15+,17+/m0/s1
InChIKeyRTKDSDNTAGVHTK-ZMSDIMECSA-N
MW343.39 g/mol
LogP2.83
Rot. Bonds6

About 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine

1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine (PubChem CID 139796796) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine
PubChem CID139796796
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine
SMILESCOC1=NCN([C@H]2C[C@H](OCc3ccccc3)[C@@H](CN=[N+]=[N-])O2)C=C1
InChIInChI=1S/C17H21N5O3/c1-23-16-7-8-22(12-19-16)17-9-14(15(25-17)10-20-21-18)24-11-13-5-3-2-4-6-13/h2-8,14-15,17H,9-12H2,1H3/t14-,15+,17+/m0/s1
InChIKeyRTKDSDNTAGVHTK-ZMSDIMECSA-N
XLogP2.83
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R,6R)-2-(azidomethyl)-6-chloro-3,5-bis(phenylmethoxy)oxane
CID 54341772
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-6-chloro-3,4-bis(phenylmethoxy)oxane
CID 154149684
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
2-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-6-methoxypyridazin-3-one
CID 139682005
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(3R,5R)-5-(2-azidoethyl)-2-chloro-3-phenylmethoxyoxolane
CID 101080842
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
CID 11263308
4-(azidomethyl)-1-(2-phenylmethoxycyclopentyl)pyrrolidin-2-one
CID 168655419

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine?
The IUPAC name of 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine (CID 139796796) is 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine?
The canonical SMILES for 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine is COC1=NCN([C@H]2C[C@H](OCc3ccccc3)[C@@H](CN=[N+]=[N-])O2)C=C1.
What is the InChIKey of 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine?
The InChIKey is RTKDSDNTAGVHTK-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-23-16-7-8-22(12-19-16)17-9-14(15(25-17)10-20-21-18)24-11-13-5-3-2-4-6-13/h2-8,14-15,17H,9-12H2,1H3/t14-,15+,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine?
1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine has a molecular weight of 343.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(azidomethyl)-4-phenylmethoxyoxolan-2-yl]-4-methoxy-2H-pyrimidine is sourced from PubChem (CID 139796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).