2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one

C22H27N9O7 — CID 135699135

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135699135) has the molecular formula C22H27N9O7 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135699135
• Molecular Formula: C22H27N9O7
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(N/N=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C22H27N9O7/c23-21-26-18-15(19(35)27-21)25-22(30(18)20-17(34)16(33)14(10-32)38-20)28-24-9-11-4-5-12(13(8-11)31(36)37)29-6-2-1-3-7-29/h4-5,8-9,14,16-17,20,32-34H,1-3,6-7,10H2,(H,25,28)(H3,23,26,27,35)/b24-9+
• InChIKey: ZYCZTSUYBWTLDM-PGGKNCGUSA-N
• XLogP: -0.34
• TPSA: 230.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one (CID 135699135) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one is Nc1nc2c(nc(N/N=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

The InChIKey is ZYCZTSUYBWTLDM-PGGKNCGUSA-N. The full InChI is InChI=1S/C22H27N9O7/c23-21-26-18-15(19(35)27-21)25-22(30(18)20-17(34)16(33)14(10-32)38-20)28-24-9-11-4-5-12(13(8-11)31(36)37)29-6-2-1-3-7-29/h4-5,8-9,14,16-17,20,32-34H,1-3,6-7,10H2,(H,25,28)(H3,23,26,27,35)/b24-9+.

What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one?

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 529.51 g/mol, XLogP of -0.34, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135699135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).