[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C23H31N5O7PSi+ — CID 164687200

IUPAC[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)(C)[Si](C)(C)OC1C(O[P+](=O)O)C(CO)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H30N5O7PSi/c1-23(2,3)37(4,5)35-18-17(34-36(31)32)15(11-29)33-22(18)28-13-26-16-19(24-12-25-20(16)28)27-21(30)14-9-7-6-8-10-14/h6-10,12-13,15,17-18,22,29H,11H2,1-5H3,(H-,24,25,27,30,31,32)/p+1
InChIKeyHESMKSQFBYTPPM-UHFFFAOYSA-O
MW548.59 g/mol
LogP3.39
Rot. Bonds8

About [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 164687200) has the molecular formula C23H31N5O7PSi+ and a molecular weight of 548.59 g/mol. Its IUPAC name is [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID164687200
Molecular FormulaC23H31N5O7PSi+
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Name[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)(C)[Si](C)(C)OC1C(O[P+](=O)O)C(CO)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C23H30N5O7PSi/c1-23(2,3)37(4,5)35-18-17(34-36(31)32)15(11-29)33-22(18)28-13-26-16-19(24-12-25-20(16)28)27-21(30)14-9-7-6-8-10-14/h6-10,12-13,15,17-18,22,29H,11H2,1-5H3,(H-,24,25,27,30,31,32)/p+1
InChIKeyHESMKSQFBYTPPM-UHFFFAOYSA-O
XLogP3.39
TPSA157.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 164687200) is [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)(C)[Si](C)(C)OC1C(O[P+](=O)O)C(CO)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is HESMKSQFBYTPPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N5O7PSi/c1-23(2,3)37(4,5)35-18-17(34-36(31)32)15(11-29)33-22(18)28-13-26-16-19(24-12-25-20(16)28)27-21(30)14-9-7-6-8-10-14/h6-10,12-13,15,17-18,22,29H,11H2,1-5H3,(H-,24,25,27,30,31,32)/p+1.
What are the key properties of [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 548.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 164687200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).