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

C22H22N8O4 — CID 155522680

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc(-c3ccccn3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N8O4/c23-19-16-20(30(11-25-16)21-18(33)17(32)15(10-31)34-21)28-22(27-19)29-26-9-12-4-6-13(7-5-12)14-3-1-2-8-24-14/h1-9,11,15,17-18,21,31-33H,10H2,(H3,23,27,28,29)/b26-9+/t15-,17-,18-,21-/m1/s1
InChIKeyLOFLMEUTZUZUHN-GSJHMHELSA-N
MW462.47 g/mol
LogP0.53
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155522680) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155522680
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(N/N=C/c2ccc(-c3ccccn3)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H22N8O4/c23-19-16-20(30(11-25-16)21-18(33)17(32)15(10-31)34-21)28-22(27-19)29-26-9-12-4-6-13(7-5-12)14-3-1-2-8-24-14/h1-9,11,15,17-18,21,31-33H,10H2,(H3,23,27,28,29)/b26-9+/t15-,17-,18-,21-/m1/s1
InChIKeyLOFLMEUTZUZUHN-GSJHMHELSA-N
XLogP0.53
TPSA176.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 50.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155522680) is (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]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-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/c2ccc(-c3ccccn3)cc2)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-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LOFLMEUTZUZUHN-GSJHMHELSA-N. The full InChI is InChI=1S/C22H22N8O4/c23-19-16-20(30(11-25-16)21-18(33)17(32)15(10-31)34-21)28-22(27-19)29-26-9-12-4-6-13(7-5-12)14-3-1-2-8-24-14/h1-9,11,15,17-18,21,31-33H,10H2,(H3,23,27,28,29)/b26-9+/t15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 462.47 g/mol, XLogP of 0.53, 6 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-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155522680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).