9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one

C14H20N6O5 — CID 135774228

IUPAC9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/t7-,9+,10+,13-/m0/s1
InChIKeyBDPVKQAEONBPSN-YTDXRRJTSA-N
MW352.35 g/mol
LogP-2.86
Rot. Bonds3

About 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one

9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one (PubChem CID 135774228) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
PubChem CID135774228
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/t7-,9+,10+,13-/m0/s1
InChIKeyBDPVKQAEONBPSN-YTDXRRJTSA-N
XLogP-2.86
TPSA148.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135420339
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774232
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(3R)-3-phenylpyrrolidin-1-yl]-1H-purin-6-one
CID 135737013
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 135583588
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The IUPAC name of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one (CID 135774228) is 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one is O=c1[nH]cnc2c1nc(N1CCNCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
The InChIKey is BDPVKQAEONBPSN-YTDXRRJTSA-N. The full InChI is InChI=1S/C14H20N6O5/c21-5-7-9(22)10(23)13(25-7)20-11-8(12(24)17-6-16-11)18-14(20)19-3-1-15-2-4-19/h6-7,9-10,13,15,21-23H,1-5H2,(H,16,17,24)/t7-,9+,10+,13-/m0/s1.
What are the key properties of 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one?
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one has a molecular weight of 352.35 g/mol, XLogP of -2.86, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one is sourced from PubChem (CID 135774228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).