2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one

C22H22N6O4 — CID 135912889

IUPAC2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc(-c4ccccc4)cc3)n2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C22H22N6O4/c23-21-26-19-18(20(31)27-21)25-22(28(19)17-10-15(30)16(11-29)32-17)24-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-17,29-30H,10-11H2,(H,24,25)(H3,23,26,27,31)/t15-,16-,17-/m1/s1
InChIKeyJPQHAFBEGLGQRF-BRWVUGGUSA-N
MW434.46 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one (PubChem CID 135912889) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
PubChem CID135912889
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc(-c4ccccc4)cc3)n2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C22H22N6O4/c23-21-26-19-18(20(31)27-21)25-22(28(19)17-10-15(30)16(11-29)32-17)24-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-17,29-30H,10-11H2,(H,24,25)(H3,23,26,27,31)/t15-,16-,17-/m1/s1
InChIKeyJPQHAFBEGLGQRF-BRWVUGGUSA-N
XLogP1.75
TPSA151.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
N-[8-anilino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135401527
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-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136652475
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
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
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one (CID 135912889) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one is Nc1nc2c(nc(Nc3ccc(-c4ccccc4)cc3)n2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one?
The InChIKey is JPQHAFBEGLGQRF-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H22N6O4/c23-21-26-19-18(20(31)27-21)25-22(28(19)17-10-15(30)16(11-29)32-17)24-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-17,29-30H,10-11H2,(H,24,25)(H3,23,26,27,31)/t15-,16-,17-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one?
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one has a molecular weight of 434.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one is sourced from PubChem (CID 135912889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).