N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide

C18H17IN8O4 — CID 176808439

IUPACN-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
SMILES[N-]=[N+]=NCO[C@H]1C[C@@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@H]1CO
InChIInChI=1S/C18H17IN8O4/c19-18-24-14-15(25-17(29)10-4-2-1-3-5-10)21-8-22-16(14)27(18)13-6-11(12(7-28)31-13)30-9-23-26-20/h1-5,8,11-13,28H,6-7,9H2,(H,21,22,25,29)/t11-,12-,13-/m0/s1
InChIKeyQRNVFFUZGPPZPN-AVGNSLFASA-N
MW536.29 g/mol
LogP2.62
Rot. Bonds7

About N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide

N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide (PubChem CID 176808439) has the molecular formula C18H17IN8O4 and a molecular weight of 536.29 g/mol. Its IUPAC name is N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
PubChem CID176808439
Molecular FormulaC18H17IN8O4
Molecular Weight536.29 g/mol
Exact Mass536.04
IUPAC NameN-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide
SMILES[N-]=[N+]=NCO[C@H]1C[C@@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@H]1CO
InChIInChI=1S/C18H17IN8O4/c19-18-24-14-15(25-17(29)10-4-2-1-3-5-10)21-8-22-16(14)27(18)13-6-11(12(7-28)31-13)30-9-23-26-20/h1-5,8,11-13,28H,6-7,9H2,(H,21,22,25,29)/t11-,12-,13-/m0/s1
InChIKeyQRNVFFUZGPPZPN-AVGNSLFASA-N
XLogP2.62
TPSA160.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The IUPAC name of N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide (CID 176808439) is N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide is [N-]=[N+]=NCO[C@H]1C[C@@H](n2c(I)nc3c(NC(=O)c4ccccc4)ncnc32)O[C@H]1CO.
What is the InChIKey of N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide?
The InChIKey is QRNVFFUZGPPZPN-AVGNSLFASA-N. The full InChI is InChI=1S/C18H17IN8O4/c19-18-24-14-15(25-17(29)10-4-2-1-3-5-10)21-8-22-16(14)27(18)13-6-11(12(7-28)31-13)30-9-23-26-20/h1-5,8,11-13,28H,6-7,9H2,(H,21,22,25,29)/t11-,12-,13-/m0/s1.
What are the key properties of N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide?
N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide has a molecular weight of 536.29 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2S,4S,5S)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-8-iodopurin-6-yl]benzamide is sourced from PubChem (CID 176808439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).