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

C23H22N6O4 — CID 135912888

IUPAC2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc4c(c3)Cc3ccccc3-4)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C23H22N6O4/c24-22-27-20-19(21(32)28-22)26-23(29(20)18-9-16(31)17(10-30)33-18)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30-31H,7,9-10H2,(H,25,26)(H3,24,27,28,32)/t16-,17+,18-/m0/s1
InChIKeyRMYQNJYFBAYPNG-KSZLIROESA-N
MW446.47 g/mol
LogP1.66
Rot. Bonds4

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

2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135912888) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135912888
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(Nc3ccc4c(c3)Cc3ccccc3-4)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C23H22N6O4/c24-22-27-20-19(21(32)28-22)26-23(29(20)18-9-16(31)17(10-30)33-18)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30-31H,7,9-10H2,(H,25,26)(H3,24,27,28,32)/t16-,17+,18-/m0/s1
InChIKeyRMYQNJYFBAYPNG-KSZLIROESA-N
XLogP1.66
TPSA151.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
CID 135625296
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-[(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-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
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-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
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 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135912888) is 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(Nc3ccc4c(c3)Cc3ccccc3-4)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is RMYQNJYFBAYPNG-KSZLIROESA-N. The full InChI is InChI=1S/C23H22N6O4/c24-22-27-20-19(21(32)28-22)26-23(29(20)18-9-16(31)17(10-30)33-18)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30-31H,7,9-10H2,(H,25,26)(H3,24,27,28,32)/t16-,17+,18-/m0/s1.
What are the key properties of 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 446.47 g/mol, XLogP of 1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135912888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).