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

C24H24N10O6 — CID 118855550

IUPACN-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C1CCN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)N1
InChIInChI=1S/C24H24N10O6/c35-10-15-18(34-9-14(30-31-34)8-32-7-6-16(36)28-24(32)39)19(37)23(40-15)33-12-27-17-20(25-11-26-21(17)33)29-22(38)13-4-2-1-3-5-13/h1-5,9,11-12,15,18-19,23,35,37H,6-8,10H2,(H,28,36,39)(H,25,26,29,38)/t15-,18+,19?,23-/m1/s1
InChIKeyJDXNULLRMFICQD-DACPVDCUSA-N
MW548.52 g/mol
LogP-0.40
Rot. Bonds7

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

N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 118855550) has the molecular formula C24H24N10O6 and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID118855550
Molecular FormulaC24H24N10O6
Molecular Weight548.52 g/mol
Exact Mass548.19
IUPAC NameN-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C1CCN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)N1
InChIInChI=1S/C24H24N10O6/c35-10-15-18(34-9-14(30-31-34)8-32-7-6-16(36)28-24(32)39)19(37)23(40-15)33-12-27-17-20(25-11-26-21(17)33)29-22(38)13-4-2-1-3-5-13/h1-5,9,11-12,15,18-19,23,35,37H,6-8,10H2,(H,28,36,39)(H,25,26,29,38)/t15-,18+,19?,23-/m1/s1
InChIKeyJDXNULLRMFICQD-DACPVDCUSA-N
XLogP-0.40
TPSA202.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 5-0.40
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)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 118855550) is N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C1CCN(Cc2cn([C@@H]3C(O)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO)nn2)C(=O)N1.
What is the InChIKey of N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is JDXNULLRMFICQD-DACPVDCUSA-N. The full InChI is InChI=1S/C24H24N10O6/c35-10-15-18(34-9-14(30-31-34)8-32-7-6-16(36)28-24(32)39)19(37)23(40-15)33-12-27-17-20(25-11-26-21(17)33)29-22(38)13-4-2-1-3-5-13/h1-5,9,11-12,15,18-19,23,35,37H,6-8,10H2,(H,28,36,39)(H,25,26,29,38)/t15-,18+,19?,23-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5S)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 548.52 g/mol, XLogP of -0.40, 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)-4-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]triazol-1-yl]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 118855550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).