(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol

C41H39N3O6 — CID 118711474

IUPAC(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N)nc2)cc1
InChIInChI=1S/C41H39N3O6/c1-46-33-18-22-35(23-19-33)49-38(29-26-43-40(42)44-27-29)39(50-36-24-20-34(47-2)21-25-36)37(45)28-48-41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,37-39,45H,28H2,1-2H3,(H2,42,43,44)/t37-,38-,39+/m1/s1
InChIKeyIJQHRDBIOICLMD-PHAUOLPESA-N
MW669.78 g/mol
LogP7.01
Rot. Bonds15

About (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol

(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (PubChem CID 118711474) has the molecular formula C41H39N3O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
PubChem CID118711474
Molecular FormulaC41H39N3O6
Molecular Weight669.78 g/mol
Exact Mass669.28
IUPAC Name(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
SMILESCOc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N)nc2)cc1
InChIInChI=1S/C41H39N3O6/c1-46-33-18-22-35(23-19-33)49-38(29-26-43-40(42)44-27-29)39(50-36-24-20-34(47-2)21-25-36)37(45)28-48-41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,37-39,45H,28H2,1-2H3,(H2,42,43,44)/t37-,38-,39+/m1/s1
InChIKeyIJQHRDBIOICLMD-PHAUOLPESA-N
XLogP7.01
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The IUPAC name of (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (CID 118711474) is (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is COc1ccc(O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N)nc2)cc1.
What is the InChIKey of (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
The InChIKey is IJQHRDBIOICLMD-PHAUOLPESA-N. The full InChI is InChI=1S/C41H39N3O6/c1-46-33-18-22-35(23-19-33)49-38(29-26-43-40(42)44-27-29)39(50-36-24-20-34(47-2)21-25-36)37(45)28-48-41(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-27,37-39,45H,28H2,1-2H3,(H2,42,43,44)/t37-,38-,39+/m1/s1.
What are the key properties of (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?
(2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol has a molecular weight of 669.78 g/mol, XLogP of 7.01, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(2-aminopyrimidin-5-yl)-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is sourced from PubChem (CID 118711474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).