N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide

C20H35ClN5O7PSi — CID 57098052

IUPACN-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide
SMILESCCOP(=O)(COCCC(On1cnc2c(Cl)nc(NC=O)nc21)O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C20H35ClN5O7PSi/c1-8-30-34(28,31-9-2)14-29-11-10-15(33-35(6,7)20(3,4)5)32-26-12-22-16-17(21)24-19(23-13-27)25-18(16)26/h12-13,15H,8-11,14H2,1-7H3,(H,23,24,25,27)
InChIKeyQNJCLXRIIUPAKE-UHFFFAOYSA-N
MW552.04 g/mol
LogP4.45
Rot. Bonds15

About N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide

N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide (PubChem CID 57098052) has the molecular formula C20H35ClN5O7PSi and a molecular weight of 552.04 g/mol. Its IUPAC name is N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide.

Molecular Properties

Compound NameN-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide
PubChem CID57098052
Molecular FormulaC20H35ClN5O7PSi
Molecular Weight552.04 g/mol
Exact Mass551.17
IUPAC NameN-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide
SMILESCCOP(=O)(COCCC(On1cnc2c(Cl)nc(NC=O)nc21)O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C20H35ClN5O7PSi/c1-8-30-34(28,31-9-2)14-29-11-10-15(33-35(6,7)20(3,4)5)32-26-12-22-16-17(21)24-19(23-13-27)25-18(16)26/h12-13,15H,8-11,14H2,1-7H3,(H,23,24,25,27)
InChIKeyQNJCLXRIIUPAKE-UHFFFAOYSA-N
XLogP4.45
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide?
The IUPAC name of N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide (CID 57098052) is N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide.
What is the SMILES notation for N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide?
The canonical SMILES for N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide is CCOP(=O)(COCCC(On1cnc2c(Cl)nc(NC=O)nc21)O[Si](C)(C)C(C)(C)C)OCC.
What is the InChIKey of N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide?
The InChIKey is QNJCLXRIIUPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClN5O7PSi/c1-8-30-34(28,31-9-2)14-29-11-10-15(33-35(6,7)20(3,4)5)32-26-12-22-16-17(21)24-19(23-13-27)25-18(16)26/h12-13,15H,8-11,14H2,1-7H3,(H,23,24,25,27).
What are the key properties of N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide?
N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide has a molecular weight of 552.04 g/mol, XLogP of 4.45, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[1-[tert-butyl(dimethyl)silyl]oxy-3-(diethoxyphosphorylmethoxy)propoxy]-6-chloropurin-2-yl]formamide is sourced from PubChem (CID 57098052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).