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

C11H15N5O5 — CID 135583588

IUPAC9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
SMILESCNc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7-,10+/m0/s1
InChIKeyLZMXAHTVDAQHAM-PERBPWGJSA-N
MW297.27 g/mol
LogP-2.23
Rot. Bonds3

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

9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one (PubChem CID 135583588) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
PubChem CID135583588
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
SMILESCNc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7-,10+/m0/s1
InChIKeyLZMXAHTVDAQHAM-PERBPWGJSA-N
XLogP-2.23
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
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
8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135505941
9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-ethoxyanilino)-1H-purin-6-one
CID 135898184
9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethylamino)-1H-purin-6-one
CID 137230453
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 137206115
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135489642
9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135774228
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one (CID 135583588) is 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one is CNc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one?
The InChIKey is LZMXAHTVDAQHAM-PERBPWGJSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-12-11-15-5-8(13-3-14-9(5)20)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,12,15)(H,13,14,20)/t4-,6+,7-,10+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one?
9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one has a molecular weight of 297.27 g/mol, XLogP of -2.23, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one is sourced from PubChem (CID 135583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).