N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide

C26H27N7O6 — CID 135596576

IUPACN-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(N(C(C)=O)c3nc4c(=O)[nH]c(N)nc4n3[C@@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C26H27N7O6/c1-13(35)28-17-7-3-15(4-8-17)16-5-9-18(10-6-16)32(14(2)36)26-29-22-23(30-25(27)31-24(22)38)33(26)21-11-19(37)20(12-34)39-21/h3-10,19-21,34,37H,11-12H2,1-2H3,(H,28,35)(H3,27,30,31,38)/t19-,20+,21-/m0/s1
InChIKeyYIZUHBCLBGXHBM-HBMCJLEFSA-N
MW533.55 g/mol
LogP1.65
Rot. Bonds6

About N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide

N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide (PubChem CID 135596576) has the molecular formula C26H27N7O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide
PubChem CID135596576
Molecular FormulaC26H27N7O6
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC NameN-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(N(C(C)=O)c3nc4c(=O)[nH]c(N)nc4n3[C@@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1
InChIInChI=1S/C26H27N7O6/c1-13(35)28-17-7-3-15(4-8-17)16-5-9-18(10-6-16)32(14(2)36)26-29-22-23(30-25(27)31-24(22)38)33(26)21-11-19(37)20(12-34)39-21/h3-10,19-21,34,37H,11-12H2,1-2H3,(H,28,35)(H3,27,30,31,38)/t19-,20+,21-/m0/s1
InChIKeyYIZUHBCLBGXHBM-HBMCJLEFSA-N
XLogP1.65
TPSA188.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide with MolForge

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Related Compounds

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
N-[2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]-7-oxobenzo[a]phenalen-3-yl]acetamide
CID 136731154
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
CID 135625296
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(6-nitrobenzo[e]pyren-3-yl)amino]-1H-purin-6-one
CID 137274562
2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide (CID 135596576) is N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(N(C(C)=O)c3nc4c(=O)[nH]c(N)nc4n3[C@@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.
What is the InChIKey of N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide?
The InChIKey is YIZUHBCLBGXHBM-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H27N7O6/c1-13(35)28-17-7-3-15(4-8-17)16-5-9-18(10-6-16)32(14(2)36)26-29-22-23(30-25(27)31-24(22)38)33(26)21-11-19(37)20(12-34)39-21/h3-10,19-21,34,37H,11-12H2,1-2H3,(H,28,35)(H3,27,30,31,38)/t19-,20+,21-/m0/s1.
What are the key properties of N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide?
N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide has a molecular weight of 533.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[acetyl-[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]amino]phenyl]phenyl]acetamide is sourced from PubChem (CID 135596576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).