N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide

C22H24N6O5 — CID 87662483

IUPACN-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
SMILESCCN(C=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N6O5/c1-4-27(12-29)21-17(30)18(31)22(33-21)28-11-23-16-19(26-32-3)24-15(25-20(16)28)10-9-14-7-5-13(2)6-8-14/h5-8,11-12,17-18,21-22,30-31H,4H2,1-3H3,(H,24,25,26)/t17-,18+,21-,22+/m0/s1
InChIKeyXFDNRDHPJNIFIH-GKJHBJHPSA-N
MW452.47 g/mol
LogP0.56
Rot. Bonds6

About N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide

N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide (PubChem CID 87662483) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
PubChem CID87662483
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC NameN-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
SMILESCCN(C=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N6O5/c1-4-27(12-29)21-17(30)18(31)22(33-21)28-11-23-16-19(26-32-3)24-15(25-20(16)28)10-9-14-7-5-13(2)6-8-14/h5-8,11-12,17-18,21-22,30-31H,4H2,1-3H3,(H,24,25,26)/t17-,18+,21-,22+/m0/s1
InChIKeyXFDNRDHPJNIFIH-GKJHBJHPSA-N
XLogP0.56
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(2S,3S,4R)-5-[6-amino-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874534
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[2-(4-methoxyphenyl)ethynyl]-6-(methylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 45482874
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 70684947
(2S,3S,4R,5R)-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 44598835
8-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]octa-5,7-diynenitrile
CID 91094823
2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 23361908
(2S,3S,4R)-5-[6-amino-2-[2-(4-hydroxyphenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874620
N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide
CID 87600048
(2S,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10343891
(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)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46877350

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The IUPAC name of 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) is N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide.
What is the SMILES notation for N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The canonical SMILES for N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide is CCN(C=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(C)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The InChIKey is XFDNRDHPJNIFIH-GKJHBJHPSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-4-27(12-29)21-17(30)18(31)22(33-21)28-11-23-16-19(26-32-3)24-15(25-20(16)28)10-9-14-7-5-13(2)6-8-14/h5-8,11-12,17-18,21-22,30-31H,4H2,1-3H3,(H,24,25,26)/t17-,18+,21-,22+/m0/s1.
What are the key properties of N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide?
N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide has a molecular weight of 452.47 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide is sourced from PubChem (CID 87662483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).