N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide

C12H17N7O3 — CID 78323553

IUPACN-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide
SMILESCNc1ncnc2c1ncn2CC(=O)NCCCC(=O)NO
InChIInChI=1S/C12H17N7O3/c1-13-11-10-12(16-6-15-11)19(7-17-10)5-9(21)14-4-2-3-8(20)18-22/h6-7,22H,2-5H2,1H3,(H,14,21)(H,18,20)(H,13,15,16)
InChIKeyGPLBIHXKJCVHGA-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.73
Rot. Bonds7

About N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide

N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide (PubChem CID 78323553) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide
PubChem CID78323553
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC NameN-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide
SMILESCNc1ncnc2c1ncn2CC(=O)NCCCC(=O)NO
InChIInChI=1S/C12H17N7O3/c1-13-11-10-12(16-6-15-11)19(7-17-10)5-9(21)14-4-2-3-8(20)18-22/h6-7,22H,2-5H2,1H3,(H,14,21)(H,18,20)(H,13,15,16)
InChIKeyGPLBIHXKJCVHGA-UHFFFAOYSA-N
XLogP-0.73
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide?
The IUPAC name of N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide (CID 78323553) is N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide.
What is the SMILES notation for N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide?
The canonical SMILES for N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide is CNc1ncnc2c1ncn2CC(=O)NCCCC(=O)NO.
What is the InChIKey of N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide?
The InChIKey is GPLBIHXKJCVHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c1-13-11-10-12(16-6-15-11)19(7-17-10)5-9(21)14-4-2-3-8(20)18-22/h6-7,22H,2-5H2,1H3,(H,14,21)(H,18,20)(H,13,15,16).
What are the key properties of N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide?
N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide has a molecular weight of 307.31 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-[6-(methylamino)purin-9-yl]acetyl]amino]butanamide is sourced from PubChem (CID 78323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).