2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H17Cl2N7O5 — CID 135921247

About 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135921247) has the molecular formula C17H17Cl2N7O5 and a molecular weight of 470.27 g/mol. Its IUPAC name is 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135921247
• Molecular Formula: C17H17Cl2N7O5
• Molecular Weight: 470.27 g/mol
• Exact Mass: 469.07
• IUPAC Name: 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C\c3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C17H17Cl2N7O5/c18-7-2-1-6(8(19)3-7)4-21-25-17-22-10-13(23-16(20)24-14(10)30)26(17)15-12(29)11(28)9(5-27)31-15/h1-4,9,11-12,15,27-29H,5H2,(H,22,25)(H3,20,23,24,30)/b21-4-/t9-,11+,12-,15+/m0/s1
• InChIKey: QJCCTNWLCPVYAP-DDPNMACZSA-N
• XLogP: 0.07
• TPSA: 183.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.27
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135921247) is 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C\c3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is QJCCTNWLCPVYAP-DDPNMACZSA-N. The full InChI is InChI=1S/C17H17Cl2N7O5/c18-7-2-1-6(8(19)3-7)4-21-25-17-22-10-13(23-16(20)24-14(10)30)26(17)15-12(29)11(28)9(5-27)31-15/h1-4,9,11-12,15,27-29H,5H2,(H,22,25)(H3,20,23,24,30)/b21-4-/t9-,11+,12-,15+/m0/s1.

What are the key properties of 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 470.27 g/mol, XLogP of 0.07, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(2Z)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).