2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide

C16H25N6O5+ — CID 170194901

IUPAC2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1[C@@H](O)C([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C16H24N6O5/c1-8-9(6-10(23)18-4-5-26-3)12(24)15(27-8)22-7-21(2)11-13(22)19-16(17)20-14(11)25/h7-9,12,15,24H,4-6H2,1-3H3,(H3-,17,18,19,20,23,25)/p+1/t8-,9?,12-,15?/m1/s1
InChIKeyDLVCJKZXNBINPB-AAXOJKTDSA-O
MW381.41 g/mol
LogP-1.82
Rot. Bonds6

About 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide

2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 170194901) has the molecular formula C16H25N6O5+ and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID170194901
Molecular FormulaC16H25N6O5+
Molecular Weight381.41 g/mol
Exact Mass381.19
IUPAC Name2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1[C@@H](O)C([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C16H24N6O5/c1-8-9(6-10(23)18-4-5-26-3)12(24)15(27-8)22-7-21(2)11-13(22)19-16(17)20-14(11)25/h7-9,12,15,24H,4-6H2,1-3H3,(H3-,17,18,19,20,23,25)/p+1/t8-,9?,12-,15?/m1/s1
InChIKeyDLVCJKZXNBINPB-AAXOJKTDSA-O
XLogP-1.82
TPSA148.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide (CID 170194901) is 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CC1[C@@H](O)C([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C.
What is the InChIKey of 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is DLVCJKZXNBINPB-AAXOJKTDSA-O. The full InChI is InChI=1S/C16H24N6O5/c1-8-9(6-10(23)18-4-5-26-3)12(24)15(27-8)22-7-21(2)11-13(22)19-16(17)20-14(11)25/h7-9,12,15,24H,4-6H2,1-3H3,(H3-,17,18,19,20,23,25)/p+1/t8-,9?,12-,15?/m1/s1.
What are the key properties of 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide?
2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 381.41 g/mol, XLogP of -1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 170194901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).