N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide

C18H22N6O4S — CID 171422267

IUPACN-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cc(C)cs4)nc32)C(O)C1O
InChIInChI=1S/C18H22N6O4S/c1-4-20-17(27)13-11(25)12(26)18(28-13)24-7-21-10-15(19-3)22-14(23-16(10)24)9-5-8(2)6-29-9/h5-7,11-13,18,25-26H,4H2,1-3H3,(H,20,27)(H,19,22,23)
InChIKeyDCUNILUIFIUDKQ-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.66
Rot. Bonds5

About N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide

N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide (PubChem CID 171422267) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide
PubChem CID171422267
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC NameN-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cc(C)cs4)nc32)C(O)C1O
InChIInChI=1S/C18H22N6O4S/c1-4-20-17(27)13-11(25)12(26)18(28-13)24-7-21-10-15(19-3)22-14(23-16(10)24)9-5-8(2)6-29-9/h5-7,11-13,18,25-26H,4H2,1-3H3,(H,20,27)(H,19,22,23)
InChIKeyDCUNILUIFIUDKQ-UHFFFAOYSA-N
XLogP0.66
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422287
(2S,3S,4R,5R)-5-[2-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-6-(methylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59035922
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide (CID 171422267) is N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cc(C)cs4)nc32)C(O)C1O.
What is the InChIKey of N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is DCUNILUIFIUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-4-20-17(27)13-11(25)12(26)18(28-13)24-7-21-10-15(19-3)22-14(23-16(10)24)9-5-8(2)6-29-9/h5-7,11-13,18,25-26H,4H2,1-3H3,(H,20,27)(H,19,22,23).
What are the key properties of N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide?
N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-dihydroxy-5-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 171422267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).