2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide

C19H19N7O5 — CID 20810140

IUPAC2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
SMILESCONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@@H](CC(N)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N7O5/c1-30-25-17-14-18(24-13(23-17)6-5-10-4-2-3-7-21-10)26(9-22-14)19-16(29)15(28)11(31-19)8-12(20)27/h2-4,7,9,11,15-16,19,28-29H,8H2,1H3,(H2,20,27)(H,23,24,25)/t11-,15+,16+,19+/m0/s1
InChIKeyRGONALSMCDQODI-DKHNTLRKSA-N
MW425.41 g/mol
LogP-0.91
Rot. Bonds5

About 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide

2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide (PubChem CID 20810140) has the molecular formula C19H19N7O5 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
PubChem CID20810140
Molecular FormulaC19H19N7O5
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
SMILESCONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@@H](CC(N)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19N7O5/c1-30-25-17-14-18(24-13(23-17)6-5-10-4-2-3-7-21-10)26(9-22-14)19-16(29)15(28)11(31-19)8-12(20)27/h2-4,7,9,11,15-16,19,28-29H,8H2,1H3,(H2,20,27)(H,23,24,25)/t11-,15+,16+,19+/m0/s1
InChIKeyRGONALSMCDQODI-DKHNTLRKSA-N
XLogP-0.91
TPSA170.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
CID 87662483
8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
CID 91094823
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-phenoxyprop-1-ynyl)-6-(propan-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69425822
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
CID 87985059
(2R,3R,4S,5R)-2-[6-(cyclopropylamino)-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 69424287
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
[(2R,3S,4R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46877350
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-2-carboxamide
CID 131974840

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide (CID 20810140) is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide is CONc1nc(C#Cc2ccccn2)nc2c1ncn2[C@@H]1O[C@@H](CC(N)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide?
The InChIKey is RGONALSMCDQODI-DKHNTLRKSA-N. The full InChI is InChI=1S/C19H19N7O5/c1-30-25-17-14-18(24-13(23-17)6-5-10-4-2-3-7-21-10)26(9-22-14)19-16(29)15(28)11(31-19)8-12(20)27/h2-4,7,9,11,15-16,19,28-29H,8H2,1H3,(H2,20,27)(H,23,24,25)/t11-,15+,16+,19+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide?
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide has a molecular weight of 425.41 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide is sourced from PubChem (CID 20810140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).