[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate

C38H38ClN5O8 — CID 45482104

IUPAC[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
SMILESCC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1
InChIInChI=1S/C38H38ClN5O8/c1-24(45)41-37-42-34(39)31-35(43-37)40-23-44(31)36-33-38(51-20-28-16-10-5-11-17-28,30(22-50-33)48-18-26-12-6-3-7-13-26)32(29(52-36)21-47-25(2)46)49-19-27-14-8-4-9-15-27/h3-17,23,29-30,32-33,36H,18-22H2,1-2H3,(H,41,42,43,45)/t29-,30+,32-,33+,36-,38+/m1/s1
InChIKeyVUMJTHCZKOQMNN-ARDXOGRLSA-N
MW728.20 g/mol
LogP5.42
Rot. Bonds13

About [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate

[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (PubChem CID 45482104) has the molecular formula C38H38ClN5O8 and a molecular weight of 728.20 g/mol. Its IUPAC name is [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
PubChem CID45482104
Molecular FormulaC38H38ClN5O8
Molecular Weight728.20 g/mol
Exact Mass727.24
IUPAC Name[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate
SMILESCC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1
InChIInChI=1S/C38H38ClN5O8/c1-24(45)41-37-42-34(39)31-35(43-37)40-23-44(31)36-33-38(51-20-28-16-10-5-11-17-28,30(22-50-33)48-18-26-12-6-3-7-13-26)32(29(52-36)21-47-25(2)46)49-19-27-14-8-4-9-15-27/h3-17,23,29-30,32-33,36H,18-22H2,1-2H3,(H,41,42,43,45)/t29-,30+,32-,33+,36-,38+/m1/s1
InChIKeyVUMJTHCZKOQMNN-ARDXOGRLSA-N
XLogP5.42
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.20
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The IUPAC name of [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate (CID 45482104) is [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The canonical SMILES for [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate is CC(=O)Nc1nc(Cl)c2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@@]3(OCc4ccccc4)[C@@H](OCc4ccccc4)CO[C@@H]23)n1.
What is the InChIKey of [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
The InChIKey is VUMJTHCZKOQMNN-ARDXOGRLSA-N. The full InChI is InChI=1S/C38H38ClN5O8/c1-24(45)41-37-42-34(39)31-35(43-37)40-23-44(31)36-33-38(51-20-28-16-10-5-11-17-28,30(22-50-33)48-18-26-12-6-3-7-13-26)32(29(52-36)21-47-25(2)46)49-19-27-14-8-4-9-15-27/h3-17,23,29-30,32-33,36H,18-22H2,1-2H3,(H,41,42,43,45)/t29-,30+,32-,33+,36-,38+/m1/s1.
What are the key properties of [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate?
[(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate has a molecular weight of 728.20 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,5R,7R,7aR)-7-(2-acetamido-6-chloropurin-7-yl)-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]methyl acetate is sourced from PubChem (CID 45482104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).