[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide

C12H15N6O4+ — CID 10733724

IUPAC[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide
SMILESCO[n+]1cnc2c([15n]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1[15NH]C#[15N]
InChIInChI=1S/C12H14N6O4/c1-21-18-6-16-11-10(12(18)14-4-13)15-5-17(11)9-2-7(20)8(3-19)22-9/h5-9,19-20H,2-3H2,1H3/p+1/t7-,8+,9+/m0/s1/i13+1,14+1,15+1
InChIKeyVTERNFBAQFHBAA-CXQUTEOBSA-O
MW310.27 g/mol
LogP-1.69
Rot. Bonds4

About [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide

[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide (PubChem CID 10733724) has the molecular formula C12H15N6O4+ and a molecular weight of 310.27 g/mol. Its IUPAC name is [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide.

Molecular Properties

Compound Name[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide
PubChem CID10733724
Molecular FormulaC12H15N6O4+
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide
SMILESCO[n+]1cnc2c([15n]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1[15NH]C#[15N]
InChIInChI=1S/C12H14N6O4/c1-21-18-6-16-11-10(12(18)14-4-13)15-5-17(11)9-2-7(20)8(3-19)22-9/h5-9,19-20H,2-3H2,1H3/p+1/t7-,8+,9+/m0/s1/i13+1,14+1,15+1
InChIKeyVTERNFBAQFHBAA-CXQUTEOBSA-O
XLogP-1.69
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide?
The IUPAC name of [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide (CID 10733724) is [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide.
What is the SMILES notation for [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide?
The canonical SMILES for [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide is CO[n+]1cnc2c([15n]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1[15NH]C#[15N].
What is the InChIKey of [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide?
The InChIKey is VTERNFBAQFHBAA-CXQUTEOBSA-O. The full InChI is InChI=1S/C12H14N6O4/c1-21-18-6-16-11-10(12(18)14-4-13)15-5-17(11)9-2-7(20)8(3-19)22-9/h5-9,19-20H,2-3H2,1H3/p+1/t7-,8+,9+/m0/s1/i13+1,14+1,15+1.
What are the key properties of [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide?
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide has a molecular weight of 310.27 g/mol, XLogP of -1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methoxypurin-1-ium-6-yl]cyanamide is sourced from PubChem (CID 10733724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).