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

C26H29N7O5 — CID 155537423

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cn1
InChIInChI=1S/C26H29N7O5/c1-37-20-7-4-17(12-27-20)16-2-5-18(6-3-16)31-8-10-32(11-9-31)24-21-25(29-14-28-24)33(15-30-21)26-23(36)22(35)19(13-34)38-26/h2-7,12,14-15,19,22-23,26,34-36H,8-11,13H2,1H3/t19-,22-,23-,26-/m1/s1
InChIKeyKPLOKPNBAAPEML-VJUOEERUSA-N
MW519.56 g/mol
LogP0.83
Rot. Bonds6

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol (PubChem CID 155537423) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
PubChem CID155537423
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cn1
InChIInChI=1S/C26H29N7O5/c1-37-20-7-4-17(12-27-20)16-2-5-18(6-3-16)31-8-10-32(11-9-31)24-21-25(29-14-28-24)33(15-30-21)26-23(36)22(35)19(13-34)38-26/h2-7,12,14-15,19,22-23,26,34-36H,8-11,13H2,1H3/t19-,22-,23-,26-/m1/s1
InChIKeyKPLOKPNBAAPEML-VJUOEERUSA-N
XLogP0.83
TPSA142.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol (CID 155537423) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol is COc1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cn1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is KPLOKPNBAAPEML-VJUOEERUSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-37-20-7-4-17(12-27-20)16-2-5-18(6-3-16)31-8-10-32(11-9-31)24-21-25(29-14-28-24)33(15-30-21)26-23(36)22(35)19(13-34)38-26/h2-7,12,14-15,19,22-23,26,34-36H,8-11,13H2,1H3/t19-,22-,23-,26-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 519.56 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 155537423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).