N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide

C25H26N10O6 — CID 118855551

IUPACN-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCC1CN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)NC1=O
InChIInChI=1S/C25H26N10O6/c1-13-7-33(25(40)30-22(13)38)8-15-9-35(32-31-15)18-16(10-36)41-24(19(18)37)34-12-28-17-20(26-11-27-21(17)34)29-23(39)14-5-3-2-4-6-14/h2-6,9,11-13,16,18-19,24,36-37H,7-8,10H2,1H3,(H,30,38,40)(H,26,27,29,39)/t13?,16-,18+,19?,24-/m1/s1
InChIKeyPEUZEUDZKDCEMV-UHAWWYQFSA-N
MW562.55 g/mol
LogP-0.15
Rot. Bonds7

About N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 118855551) has the molecular formula C25H26N10O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID118855551
Molecular FormulaC25H26N10O6
Molecular Weight562.55 g/mol
Exact Mass562.20
IUPAC NameN-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCC1CN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)NC1=O
InChIInChI=1S/C25H26N10O6/c1-13-7-33(25(40)30-22(13)38)8-15-9-35(32-31-15)18-16(10-36)41-24(19(18)37)34-12-28-17-20(26-11-27-21(17)34)29-23(39)14-5-3-2-4-6-14/h2-6,9,11-13,16,18-19,24,36-37H,7-8,10H2,1H3,(H,30,38,40)(H,26,27,29,39)/t13?,16-,18+,19?,24-/m1/s1
InChIKeyPEUZEUDZKDCEMV-UHAWWYQFSA-N
XLogP-0.15
TPSA202.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide (CID 118855551) is N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide is CC1CN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)NC1=O.
What is the InChIKey of N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is PEUZEUDZKDCEMV-UHAWWYQFSA-N. The full InChI is InChI=1S/C25H26N10O6/c1-13-7-33(25(40)30-22(13)38)8-15-9-35(32-31-15)18-16(10-36)41-24(19(18)37)34-12-28-17-20(26-11-27-21(17)34)29-23(39)14-5-3-2-4-6-14/h2-6,9,11-13,16,18-19,24,36-37H,7-8,10H2,1H3,(H,30,38,40)(H,26,27,29,39)/t13?,16-,18+,19?,24-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 562.55 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[4-[(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 118855551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).