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

C17H15N5O5Se — CID 511853

IUPAC2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H15N5O5Se/c23-5-9-12(24)13(25)17(27-9)21-7-20-11-14(21)18-6-19-15(11)22-16(26)8-3-1-2-4-10(8)28-22/h1-4,6-7,9,12-13,17,23-25H,5H2/t9-,12-,13-,17-/m1/s1
InChIKeyCONHQNUVSZSALQ-DMEFTLKTSA-N
MW448.30 g/mol
LogP-1.20
Rot. Bonds3

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

2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one (PubChem CID 511853) has the molecular formula C17H15N5O5Se and a molecular weight of 448.30 g/mol. Its IUPAC name is 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one
PubChem CID511853
Molecular FormulaC17H15N5O5Se
Molecular Weight448.30 g/mol
Exact Mass449.02
IUPAC Name2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H15N5O5Se/c23-5-9-12(24)13(25)17(27-9)21-7-20-11-14(21)18-6-19-15(11)22-16(26)8-3-1-2-4-10(8)28-22/h1-4,6-7,9,12-13,17,23-25H,5H2/t9-,12-,13-,17-/m1/s1
InChIKeyCONHQNUVSZSALQ-DMEFTLKTSA-N
XLogP-1.20
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenanthren-9-ylpurin-9-yl)oxolane-3,4-diol
CID 59035022
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
CID 90993426
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 10135424
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one (CID 511853) is 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1-c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one?
The InChIKey is CONHQNUVSZSALQ-DMEFTLKTSA-N. The full InChI is InChI=1S/C17H15N5O5Se/c23-5-9-12(24)13(25)17(27-9)21-7-20-11-14(21)18-6-19-15(11)22-16(26)8-3-1-2-4-10(8)28-22/h1-4,6-7,9,12-13,17,23-25H,5H2/t9-,12-,13-,17-/m1/s1.
What are the key properties of 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one?
2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one has a molecular weight of 448.30 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 511853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).