(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine

C5H5N5O2 — CID 135611800

IUPAC(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine
SMILESO/N=c1/ncn(O)c2nc[nH]c12
InChIInChI=1S/C5H5N5O2/c11-9-4-3-5(7-1-6-3)10(12)2-8-4/h1-2,11-12H,(H,6,7)/b9-4+
InChIKeyRXVLVWXBUUDBAV-RUDMXATFSA-N
MW167.13 g/mol
LogP-0.71
Rot. Bonds

About (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine

(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine (PubChem CID 135611800) has the molecular formula C5H5N5O2 and a molecular weight of 167.13 g/mol. Its IUPAC name is (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine
PubChem CID135611800
Molecular FormulaC5H5N5O2
Molecular Weight167.13 g/mol
Exact Mass167.04
IUPAC Name(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine
SMILESO/N=c1/ncn(O)c2nc[nH]c12
InChIInChI=1S/C5H5N5O2/c11-9-4-3-5(7-1-6-3)10(12)2-8-4/h1-2,11-12H,(H,6,7)/b9-4+
InChIKeyRXVLVWXBUUDBAV-RUDMXATFSA-N
XLogP-0.71
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Mercaptopurine
CID 667490
Thioguanine
CID 2723601
6-Mercaptopurine Monohydrate
CID 2724350
3-Methyladenine
CID 135398661
1-Methyladenine
CID 135398646
6-Mercaptopurine 3-oxide
CID 3032298
3-Propyladenine
CID 135435068
Adenine, 1-oxide
CID 135407691
3-Ethyladenine
CID 135435067
1-Ethyladenine
CID 135398554
3-methyl-7H-purine-6-thione
CID 4312973
3-Butyladenine
CID 135435069

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine (CID 135611800) is (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine is O/N=c1/ncn(O)c2nc[nH]c12.
What is the InChIKey of (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine?
The InChIKey is RXVLVWXBUUDBAV-RUDMXATFSA-N. The full InChI is InChI=1S/C5H5N5O2/c11-9-4-3-5(7-1-6-3)10(12)2-8-4/h1-2,11-12H,(H,6,7)/b9-4+.
What are the key properties of (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine?
(NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine has a molecular weight of 167.13 g/mol, XLogP of -0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-hydroxy-7H-purin-6-ylidene)hydroxylamine is sourced from PubChem (CID 135611800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).