2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

C16H26N5O4+ — CID 170294799

IUPAC2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCCCOCC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C16H25N5O4/c1-4-6-24-7-5-10-9(2)25-15(12(10)22)21-8-20(3)11-13(21)18-16(17)19-14(11)23/h8-10,12,15,22H,4-7H2,1-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1
InChIKeyXLEAYPIVUGLARW-NDLNZWKESA-O
MW352.42 g/mol
LogP-0.16
Rot. Bonds6

About 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one

2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (PubChem CID 170294799) has the molecular formula C16H26N5O4+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
PubChem CID170294799
Molecular FormulaC16H26N5O4+
Molecular Weight352.42 g/mol
Exact Mass352.20
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
SMILESCCCOCC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C16H25N5O4/c1-4-6-24-7-5-10-9(2)25-15(12(10)22)21-8-20(3)11-13(21)18-16(17)19-14(11)23/h8-10,12,15,22H,4-7H2,1-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1
InChIKeyXLEAYPIVUGLARW-NDLNZWKESA-O
XLogP-0.16
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[(2R,3R,4S,5R)-4-[2-(difluoromethoxy)ethyl]-3-hydroxy-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294684
2-amino-9-[(3R,4S,5R)-3-hydroxy-4-(methoxymethyl)-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170293851
N-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]methyl]-N-ethylpropanamide
CID 170195533
2-[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 170297769
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
2-[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]-N-hexylacetamide
CID 170298881
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(2-methoxyethyl)-5-methyloxolan-2-yl]-7-prop-2-enyl-1H-purin-9-ium-6-one
CID 170195387
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
2-amino-9-[3-hydroxy-4-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 169300079
[[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(2-methoxyethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170296410

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one (CID 170294799) is 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is CCCOCC[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
The InChIKey is XLEAYPIVUGLARW-NDLNZWKESA-O. The full InChI is InChI=1S/C16H25N5O4/c1-4-6-24-7-5-10-9(2)25-15(12(10)22)21-8-20(3)11-13(21)18-16(17)19-14(11)23/h8-10,12,15,22H,4-7H2,1-3H3,(H2-,17,18,19,23)/p+1/t9-,10-,12-,15-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one?
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one has a molecular weight of 352.42 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 170294799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).