(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol

C29H31N3O4 — CID 13009643

IUPAC(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
SMILESNc1ncc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cn1
InChIInChI=1S/C29H31N3O4/c30-29-31-16-25(17-32-29)27(35-19-23-12-6-2-7-13-23)28(36-20-24-14-8-3-9-15-24)26(33)21-34-18-22-10-4-1-5-11-22/h1-17,26-28,33H,18-21H2,(H2,30,31,32)/t26-,27-,28-/m1/s1
InChIKeyKHYLXQCYOSUPGX-JCYYIGJDSA-N
MW485.58 g/mol
LogP4.48
Rot. Bonds13

About (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol

(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol (PubChem CID 13009643) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
PubChem CID13009643
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
SMILESNc1ncc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cn1
InChIInChI=1S/C29H31N3O4/c30-29-31-16-25(17-32-29)27(35-19-23-12-6-2-7-13-23)28(36-20-24-14-8-3-9-15-24)26(33)21-34-18-22-10-4-1-5-11-22/h1-17,26-28,33H,18-21H2,(H2,30,31,32)/t26-,27-,28-/m1/s1
InChIKeyKHYLXQCYOSUPGX-JCYYIGJDSA-N
XLogP4.48
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The IUPAC name of (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol (CID 13009643) is (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol.
What is the SMILES notation for (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The canonical SMILES for (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol is Nc1ncc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)cn1.
What is the InChIKey of (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
The InChIKey is KHYLXQCYOSUPGX-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H31N3O4/c30-29-31-16-25(17-32-29)27(35-19-23-12-6-2-7-13-23)28(36-20-24-14-8-3-9-15-24)26(33)21-34-18-22-10-4-1-5-11-22/h1-17,26-28,33H,18-21H2,(H2,30,31,32)/t26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol?
(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol has a molecular weight of 485.58 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 13009643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).