2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one

C18H22N5O5+ — CID 137139939

IUPAC2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)[n+](Cc3ccccc3)c21
InChIInChI=1S/C18H21N5O5/c1-27-14-13(25)11(8-24)28-17(14)23-9-20-12-15(26)21-18(19)22(16(12)23)7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,21,26)/p+1/t11-,13-,14-,17-/m1/s1
InChIKeyYJSSKYYCYKIECE-LSCFUAHRSA-O
MW388.40 g/mol
LogP-1.09
Rot. Bonds5

About 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one

2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one (PubChem CID 137139939) has the molecular formula C18H22N5O5+ and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one.

Molecular Properties

Compound Name2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one
PubChem CID137139939
Molecular FormulaC18H22N5O5+
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)[n+](Cc3ccccc3)c21
InChIInChI=1S/C18H21N5O5/c1-27-14-13(25)11(8-24)28-17(14)23-9-20-12-15(26)21-18(19)22(16(12)23)7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,21,26)/p+1/t11-,13-,14-,17-/m1/s1
InChIKeyYJSSKYYCYKIECE-LSCFUAHRSA-O
XLogP-1.09
TPSA139.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-5-(aminomethyl)-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-(aminomethyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 158643483
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
N-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-(2-phenylethyl)formamide
CID 175500160
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one?
The IUPAC name of 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one (CID 137139939) is 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one.
What is the SMILES notation for 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one?
The canonical SMILES for 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)[n+](Cc3ccccc3)c21.
What is the InChIKey of 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one?
The InChIKey is YJSSKYYCYKIECE-LSCFUAHRSA-O. The full InChI is InChI=1S/C18H21N5O5/c1-27-14-13(25)11(8-24)28-17(14)23-9-20-12-15(26)21-18(19)22(16(12)23)7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,24-25H,7-8H2,1H3,(H2,19,21,26)/p+1/t11-,13-,14-,17-/m1/s1.
What are the key properties of 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one?
2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one has a molecular weight of 388.40 g/mol, XLogP of -1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-3-ium-6-one is sourced from PubChem (CID 137139939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).