ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

C22H25N7O9 — CID 68851021

IUPACethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)c1
InChIInChI=1S/C22H25N7O9/c1-5-34-21(33)13-6-25-29(7-13)22-26-18(23)15-19(27-22)28(9-24-15)20-17(37-12(4)32)16(36-11(3)31)14(38-20)8-35-10(2)30/h6-7,9,14,16-17,20H,5,8H2,1-4H3,(H2,23,26,27)/t14-,16+,17-,20-/m1/s1
InChIKeyBUBQWRDRAKZSTG-XNWPKKHHSA-N
MW531.48 g/mol
LogP0.09
Rot. Bonds8

About ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate (PubChem CID 68851021) has the molecular formula C22H25N7O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
PubChem CID68851021
Molecular FormulaC22H25N7O9
Molecular Weight531.48 g/mol
Exact Mass531.17
IUPAC Nameethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)c1
InChIInChI=1S/C22H25N7O9/c1-5-34-21(33)13-6-25-29(7-13)22-26-18(23)15-19(27-22)28(9-24-15)20-17(37-12(4)32)16(36-11(3)31)14(38-20)8-35-10(2)30/h6-7,9,14,16-17,20H,5,8H2,1-4H3,(H2,23,26,27)/t14-,16+,17-,20-/m1/s1
InChIKeyBUBQWRDRAKZSTG-XNWPKKHHSA-N
XLogP0.09
TPSA201.87 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate (CID 68851021) is ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3n2)c1.
What is the InChIKey of ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
The InChIKey is BUBQWRDRAKZSTG-XNWPKKHHSA-N. The full InChI is InChI=1S/C22H25N7O9/c1-5-34-21(33)13-6-25-29(7-13)22-26-18(23)15-19(27-22)28(9-24-15)20-17(37-12(4)32)16(36-11(3)31)14(38-20)8-35-10(2)30/h6-7,9,14,16-17,20H,5,8H2,1-4H3,(H2,23,26,27)/t14-,16+,17-,20-/m1/s1.
What are the key properties of ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 68851021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).