(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol

C24H28N6O5 — CID 118711749

IUPAC(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol
SMILESCOc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C24H28N6O5/c1-30(2)24-26-13-16(14-27-24)22(34-19-9-5-17(32-3)6-10-19)23(21(15-31)28-29-25)35-20-11-7-18(33-4)8-12-20/h5-14,21-23,31H,15H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyMGHAFVWFNAMSIC-ZRBLBEILSA-N
MW480.53 g/mol
LogP3.80
Rot. Bonds12

About (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol

(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol (PubChem CID 118711749) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol
PubChem CID118711749
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol
SMILESCOc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C24H28N6O5/c1-30(2)24-26-13-16(14-27-24)22(34-19-9-5-17(32-3)6-10-19)23(21(15-31)28-29-25)35-20-11-7-18(33-4)8-12-20/h5-14,21-23,31H,15H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyMGHAFVWFNAMSIC-ZRBLBEILSA-N
XLogP3.80
TPSA134.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol?
The IUPAC name of (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol (CID 118711749) is (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol.
What is the SMILES notation for (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol?
The canonical SMILES for (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol is COc1ccc(O[C@@H]([C@H](CO)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.
What is the InChIKey of (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol?
The InChIKey is MGHAFVWFNAMSIC-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-30(2)24-26-13-16(14-27-24)22(34-19-9-5-17(32-3)6-10-19)23(21(15-31)28-29-25)35-20-11-7-18(33-4)8-12-20/h5-14,21-23,31H,15H2,1-4H3/t21-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol?
(2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol has a molecular weight of 480.53 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-azido-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)butan-1-ol is sourced from PubChem (CID 118711749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).