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

C19H31N6O6+ — CID 170297769

IUPAC2-[(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
SMILESCOCCN(CCOC)C(=O)C[C@@H]1[C@@H](C)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
InChIInChI=1S/C19H30N6O6/c1-11-12(9-13(26)24(5-7-29-3)6-8-30-4)15(27)18(31-11)25-10-23(2)14-16(25)21-19(20)22-17(14)28/h10-12,15,18,27H,5-9H2,1-4H3,(H2-,20,21,22,28)/p+1/t11-,12-,15-,18?/m1/s1
InChIKeyRUDAIVJJLOYQSX-NRVUDSOBSA-O
MW439.49 g/mol
LogP-1.46
Rot. Bonds9

About 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

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 (PubChem CID 170297769) has the molecular formula C19H31N6O6+ and a molecular weight of 439.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170297769
Molecular FormulaC19H31N6O6+
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name2-[(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
SMILESCOCCN(CCOC)C(=O)C[C@@H]1[C@@H](C)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O
InChIInChI=1S/C19H30N6O6/c1-11-12(9-13(26)24(5-7-29-3)6-8-30-4)15(27)18(31-11)25-10-23(2)14-16(25)21-19(20)22-17(14)28/h10-12,15,18,27H,5-9H2,1-4H3,(H2-,20,21,22,28)/p+1/t11-,12-,15-,18?/m1/s1
InChIKeyRUDAIVJJLOYQSX-NRVUDSOBSA-O
XLogP-1.46
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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
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)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294799
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-[(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
[[(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
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,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,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(CCOC)C(=O)C[C@@H]1[C@@H](C)OC([n+]2cn(C)c3c(=O)[nH]c(N)nc32)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is RUDAIVJJLOYQSX-NRVUDSOBSA-O. The full InChI is InChI=1S/C19H30N6O6/c1-11-12(9-13(26)24(5-7-29-3)6-8-30-4)15(27)18(31-11)25-10-23(2)14-16(25)21-19(20)22-17(14)28/h10-12,15,18,27H,5-9H2,1-4H3,(H2-,20,21,22,28)/p+1/t11-,12-,15-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.49 g/mol, XLogP of -1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170297769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).