(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane

C21H26N3O5P — CID 11122890

IUPAC(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane
SMILESCOC1O[C@H](C(C)P(=O)(OC)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C21H26N3O5P/c1-15(30(25,27-3)17-12-8-5-9-13-17)19-20(18(23-24-22)21(26-2)29-19)28-14-16-10-6-4-7-11-16/h4-13,15,18-21H,14H2,1-3H3/t15?,18-,19+,20-,21?,30?/m0/s1
InChIKeyZHLUYBARTFXVSN-MLJLCASVSA-N
MW431.43 g/mol
LogP4.26
Rot. Bonds9

About (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane

(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane (PubChem CID 11122890) has the molecular formula C21H26N3O5P and a molecular weight of 431.43 g/mol. Its IUPAC name is (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane.

Molecular Properties

Compound Name(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane
PubChem CID11122890
Molecular FormulaC21H26N3O5P
Molecular Weight431.43 g/mol
Exact Mass431.16
IUPAC Name(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane
SMILESCOC1O[C@H](C(C)P(=O)(OC)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C21H26N3O5P/c1-15(30(25,27-3)17-12-8-5-9-13-17)19-20(18(23-24-22)21(26-2)29-19)28-14-16-10-6-4-7-11-16/h4-13,15,18-21H,14H2,1-3H3/t15?,18-,19+,20-,21?,30?/m0/s1
InChIKeyZHLUYBARTFXVSN-MLJLCASVSA-N
XLogP4.26
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.26
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421
(2S,3R,4R,5S,6S)-3-azido-2-[(2S,3S,4R,5R,6S)-5-azido-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-(iodomethyl)-5-methoxy-4-phenylmethoxyoxane
CID 102598788
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4S,5S)-5-[(1R)-1-acetyloxy-2-phenylmethoxyethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 10605479
(2S,3R,5S,6R)-5-azido-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 101123036
[(2S,3R,4R,5R)-5-[(1R)-2-azido-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-trimethylsilane
CID 71482339
N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
CID 101218560

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane?
The IUPAC name of (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane (CID 11122890) is (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane.
What is the SMILES notation for (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane?
The canonical SMILES for (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane is COC1O[C@H](C(C)P(=O)(OC)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane?
The InChIKey is ZHLUYBARTFXVSN-MLJLCASVSA-N. The full InChI is InChI=1S/C21H26N3O5P/c1-15(30(25,27-3)17-12-8-5-9-13-17)19-20(18(23-24-22)21(26-2)29-19)28-14-16-10-6-4-7-11-16/h4-13,15,18-21H,14H2,1-3H3/t15?,18-,19+,20-,21?,30?/m0/s1.
What are the key properties of (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane?
(3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane has a molecular weight of 431.43 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-azido-2-methoxy-5-[1-[methoxy(phenyl)phosphoryl]ethyl]-4-phenylmethoxyoxolane is sourced from PubChem (CID 11122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).