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

C19H31N6O4+ — CID 170298881

IUPAC2-[(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
SMILESCCCCCCNC(=O)C[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C19H30N6O4/c1-4-5-6-7-8-21-13(26)9-12-11(2)29-18(15(12)27)25-10-24(3)14-16(25)22-19(20)23-17(14)28/h10-12,15,18,27H,4-9H2,1-3H3,(H3-,20,21,22,23,26,28)/p+1/t11-,12-,15-,18-/m1/s1
InChIKeySMRBWVMOUJBARY-CBBSBYJHSA-O
MW407.50 g/mol
LogP0.11
Rot. Bonds8

About 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

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 (PubChem CID 170298881) has the molecular formula C19H31N6O4+ and a molecular weight of 407.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170298881
Molecular FormulaC19H31N6O4+
Molecular Weight407.50 g/mol
Exact Mass407.24
IUPAC Name2-[(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
SMILESCCCCCCNC(=O)C[C@H]1[C@@H](O)[C@H]([n+]2cn(C)c3c(=O)[nH]c(N)nc32)O[C@@H]1C
InChIInChI=1S/C19H30N6O4/c1-4-5-6-7-8-21-13(26)9-12-11(2)29-18(15(12)27)25-10-24(3)14-16(25)22-19(20)23-17(14)28/h10-12,15,18,27H,4-9H2,1-3H3,(H3-,20,21,22,23,26,28)/p+1/t11-,12-,15-,18-/m1/s1
InChIKeySMRBWVMOUJBARY-CBBSBYJHSA-O
XLogP0.11
TPSA139.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.11
H-Bond Donors ≤ 54
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'}

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Related Compounds

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-amino-9-[(3R,4S,5R)-3-hydroxy-4-(methoxymethyl)-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170293851
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
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-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-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
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
[[(2S,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 170196599
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
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methylaminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 170314928
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCNC(=O)C[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-[(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?
The InChIKey is SMRBWVMOUJBARY-CBBSBYJHSA-O. The full InChI is InChI=1S/C19H30N6O4/c1-4-5-6-7-8-21-13(26)9-12-11(2)29-18(15(12)27)25-10-24(3)14-16(25)22-19(20)23-17(14)28/h10-12,15,18,27H,4-9H2,1-3H3,(H3-,20,21,22,23,26,28)/p+1/t11-,12-,15-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.50 g/mol, XLogP of 0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170298881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).