[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate

C33H47N5O13Si — CID 139248210

IUPAC[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
SMILESCCO[Si](CCCNC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O)(OCC)OCC
InChIInChI=1S/C33H47N5O13Si/c1-9-46-52(47-10-2,48-11-3)14-12-13-34-33(44)45-18-27(50-22(7)40)29(51-23(8)41)26(49-21(6)39)17-38-25-16-20(5)19(4)15-24(25)35-28-30(38)36-32(43)37-31(28)42/h15-16,26-27,29H,9-14,17-18H2,1-8H3,(H,34,44)(H,37,42,43)/t26-,27+,29-/m0/s1
InChIKeyVPXBDYSZHFRVCY-GKRYNVPLSA-N
MW749.85 g/mol
LogP2.16
Rot. Bonds19

About [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate

[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate (PubChem CID 139248210) has the molecular formula C33H47N5O13Si and a molecular weight of 749.85 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
PubChem CID139248210
Molecular FormulaC33H47N5O13Si
Molecular Weight749.85 g/mol
Exact Mass749.29
IUPAC Name[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
SMILESCCO[Si](CCCNC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O)(OCC)OCC
InChIInChI=1S/C33H47N5O13Si/c1-9-46-52(47-10-2,48-11-3)14-12-13-34-33(44)45-18-27(50-22(7)40)29(51-23(8)41)26(49-21(6)39)17-38-25-16-20(5)19(4)15-24(25)35-28-30(38)36-32(43)37-31(28)42/h15-16,26-27,29H,9-14,17-18H2,1-8H3,(H,34,44)(H,37,42,43)/t26-,27+,29-/m0/s1
InChIKeyVPXBDYSZHFRVCY-GKRYNVPLSA-N
XLogP2.16
TPSA225.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate?
The IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate (CID 139248210) is [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate is CCO[Si](CCCNC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O)(OCC)OCC.
What is the InChIKey of [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate?
The InChIKey is VPXBDYSZHFRVCY-GKRYNVPLSA-N. The full InChI is InChI=1S/C33H47N5O13Si/c1-9-46-52(47-10-2,48-11-3)14-12-13-34-33(44)45-18-27(50-22(7)40)29(51-23(8)41)26(49-21(6)39)17-38-25-16-20(5)19(4)15-24(25)35-28-30(38)36-32(43)37-31(28)42/h15-16,26-27,29H,9-14,17-18H2,1-8H3,(H,34,44)(H,37,42,43)/t26-,27+,29-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate?
[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate has a molecular weight of 749.85 g/mol, XLogP of 2.16, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate is sourced from PubChem (CID 139248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).