N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C25H24N6O6 — CID 57269450

IUPACN-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)c2ncn([C@@H]3C[C@H](O)C(CO)(CO)O3)c2n1)c1ccccc1
InChIInChI=1S/C25H24N6O6/c32-12-25(13-33)17(34)11-18(37-25)31-14-26-19-20(27-22(35)15-7-3-1-4-8-15)28-24(29-21(19)31)30-23(36)16-9-5-2-6-10-16/h1-10,14,17-18,32-34H,11-13H2,(H2,27,28,29,30,35,36)/t17-,18-/m0/s1
InChIKeyONNWHQBHWONFDE-ROUUACIJSA-N
MW504.50 g/mol
LogP1.33
Rot. Bonds7

About N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 57269450) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID57269450
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC NameN-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)c2ncn([C@@H]3C[C@H](O)C(CO)(CO)O3)c2n1)c1ccccc1
InChIInChI=1S/C25H24N6O6/c32-12-25(13-33)17(34)11-18(37-25)31-14-26-19-20(27-22(35)15-7-3-1-4-8-15)28-24(29-21(19)31)30-23(36)16-9-5-2-6-10-16/h1-10,14,17-18,32-34H,11-13H2,(H2,27,28,29,30,35,36)/t17-,18-/m0/s1
InChIKeyONNWHQBHWONFDE-ROUUACIJSA-N
XLogP1.33
TPSA171.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 57269450) is N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1nc(NC(=O)c2ccccc2)c2ncn([C@@H]3C[C@H](O)C(CO)(CO)O3)c2n1)c1ccccc1.
What is the InChIKey of N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ONNWHQBHWONFDE-ROUUACIJSA-N. The full InChI is InChI=1S/C25H24N6O6/c32-12-25(13-33)17(34)11-18(37-25)31-14-26-19-20(27-22(35)15-7-3-1-4-8-15)28-24(29-21(19)31)30-23(36)16-9-5-2-6-10-16/h1-10,14,17-18,32-34H,11-13H2,(H2,27,28,29,30,35,36)/t17-,18-/m0/s1.
What are the key properties of N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 504.50 g/mol, XLogP of 1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 57269450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).