[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate

C33H30N8O7 — CID 70686946

IUPAC[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H30N8O7/c1-34-32(44)35-17-23-25(47-30(42)20-11-5-2-6-12-20)26(48-31(43)21-13-7-3-8-14-21)29(46-23)41-19-38-24-27(36-18-37-28(24)41)40-33(45)39-22-15-9-4-10-16-22/h2-16,18-19,23,25-26,29H,17H2,1H3,(H2,34,35,44)(H2,36,37,39,40,45)/t23-,25-,26-,29-/m1/s1
InChIKeyYXZPIOOHOYHSEL-CTDWIVFPSA-N
MW650.65 g/mol
LogP3.75
Rot. Bonds9

About [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate (PubChem CID 70686946) has the molecular formula C33H30N8O7 and a molecular weight of 650.65 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
PubChem CID70686946
Molecular FormulaC33H30N8O7
Molecular Weight650.65 g/mol
Exact Mass650.22
IUPAC Name[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H30N8O7/c1-34-32(44)35-17-23-25(47-30(42)20-11-5-2-6-12-20)26(48-31(43)21-13-7-3-8-14-21)29(46-23)41-19-38-24-27(36-18-37-28(24)41)40-33(45)39-22-15-9-4-10-16-22/h2-16,18-19,23,25-26,29H,17H2,1H3,(H2,34,35,44)(H2,36,37,39,40,45)/t23-,25-,26-,29-/m1/s1
InChIKeyYXZPIOOHOYHSEL-CTDWIVFPSA-N
XLogP3.75
TPSA187.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate (CID 70686946) is [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate is CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
The InChIKey is YXZPIOOHOYHSEL-CTDWIVFPSA-N. The full InChI is InChI=1S/C33H30N8O7/c1-34-32(44)35-17-23-25(47-30(42)20-11-5-2-6-12-20)26(48-31(43)21-13-7-3-8-14-21)29(46-23)41-19-38-24-27(36-18-37-28(24)41)40-33(45)39-22-15-9-4-10-16-22/h2-16,18-19,23,25-26,29H,17H2,1H3,(H2,34,35,44)(H2,36,37,39,40,45)/t23-,25-,26-,29-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate has a molecular weight of 650.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-benzoyloxy-2-[(methylcarbamoylamino)methyl]-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 70686946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).