(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol

C29H34N6O5 — CID 155543567

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCC(C)(O)c1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cc1
InChIInChI=1S/C29H34N6O5/c1-29(2,39)20-7-3-18(4-8-20)19-5-9-21(10-6-19)33-11-13-34(14-12-33)26-23-27(31-16-30-26)35(17-32-23)28-25(38)24(37)22(15-36)40-28/h3-10,16-17,22,24-25,28,36-39H,11-15H2,1-2H3/t22-,24-,25-,28-/m1/s1
InChIKeySNEFWXMHHMDRJR-ZYWWQZICSA-N
MW546.63 g/mol
LogP1.66
Rot. Bonds6

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol (PubChem CID 155543567) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
PubChem CID155543567
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCC(C)(O)c1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cc1
InChIInChI=1S/C29H34N6O5/c1-29(2,39)20-7-3-18(4-8-20)19-5-9-21(10-6-19)33-11-13-34(14-12-33)26-23-27(31-16-30-26)35(17-32-23)28-25(38)24(37)22(15-36)40-28/h3-10,16-17,22,24-25,28,36-39H,11-15H2,1-2H3/t22-,24-,25-,28-/m1/s1
InChIKeySNEFWXMHHMDRJR-ZYWWQZICSA-N
XLogP1.66
TPSA140.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol (CID 155543567) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol is CC(C)(O)c1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is SNEFWXMHHMDRJR-ZYWWQZICSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-29(2,39)20-7-3-18(4-8-20)19-5-9-21(10-6-19)33-11-13-34(14-12-33)26-23-27(31-16-30-26)35(17-32-23)28-25(38)24(37)22(15-36)40-28/h3-10,16-17,22,24-25,28,36-39H,11-15H2,1-2H3/t22-,24-,25-,28-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 546.63 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 155543567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).