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

C20H24N6O4 — CID 44776615

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChIKeyFVRJZHPJEJJPPT-WVSUBDOOSA-N
MW412.45 g/mol
LogP-0.24
Rot. Bonds4

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol (PubChem CID 44776615) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol
PubChem CID44776615
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
InChIKeyFVRJZHPJEJJPPT-WVSUBDOOSA-N
XLogP-0.24
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol (CID 44776615) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is FVRJZHPJEJJPPT-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 412.45 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 44776615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).