(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H20N6O5 — CID 40806748

IUPAC(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O5/c15-11-8-12(17-6-16-11)20(13-10(23)9(22)7(5-21)25-13)14(18-8)19-1-3-24-4-2-19/h6-7,9-10,13,21-23H,1-5H2,(H2,15,16,17)/t7-,9+,10+,13-/m0/s1
InChIKeyMRRXXEGKMDBWFH-YTDXRRJTSA-N
MW352.35 g/mol
LogP-2.14
Rot. Bonds3

About (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 40806748) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID40806748
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H20N6O5/c15-11-8-12(17-6-16-11)20(13-10(23)9(22)7(5-21)25-13)14(18-8)19-1-3-24-4-2-19/h6-7,9-10,13,21-23H,1-5H2,(H2,15,16,17)/t7-,9+,10+,13-/m0/s1
InChIKeyMRRXXEGKMDBWFH-YTDXRRJTSA-N
XLogP-2.14
TPSA152.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-morpholin-4-yl-1H-purin-6-one
CID 135457092
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
2-(6-amino-8-prop-2-enoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155887026
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 40806748) is (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MRRXXEGKMDBWFH-YTDXRRJTSA-N. The full InChI is InChI=1S/C14H20N6O5/c15-11-8-12(17-6-16-11)20(13-10(23)9(22)7(5-21)25-13)14(18-8)19-1-3-24-4-2-19/h6-7,9-10,13,21-23H,1-5H2,(H2,15,16,17)/t7-,9+,10+,13-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 352.35 g/mol, XLogP of -2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 40806748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).