(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H20N8O4 — CID 155526752

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc3ncccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N8O4/c21-17-14-18(28(9-23-14)19-16(31)15(30)13(8-29)32-19)26-20(25-17)27-24-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-7,9,13,15-16,19,29-31H,8H2,(H3,21,25,26,27)/b24-7+/t13-,15-,16-,19-/m1/s1
InChIKeyBYMKGFLXFZSJRJ-SNIPAVBPSA-N
MW436.43 g/mol
LogP0.01
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155526752) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155526752
Molecular FormulaC20H20N8O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc3ncccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N8O4/c21-17-14-18(28(9-23-14)19-16(31)15(30)13(8-29)32-19)26-20(25-17)27-24-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-7,9,13,15-16,19,29-31H,8H2,(H3,21,25,26,27)/b24-7+/t13-,15-,16-,19-/m1/s1
InChIKeyBYMKGFLXFZSJRJ-SNIPAVBPSA-N
XLogP0.01
TPSA176.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155526752) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccc3ncccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BYMKGFLXFZSJRJ-SNIPAVBPSA-N. The full InChI is InChI=1S/C20H20N8O4/c21-17-14-18(28(9-23-14)19-16(31)15(30)13(8-29)32-19)26-20(25-17)27-24-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-7,9,13,15-16,19,29-31H,8H2,(H3,21,25,26,27)/b24-7+/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 436.43 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155526752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).