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

C19H23N7O5 — CID 171422287

IUPACN-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cccnc4OC)nc32)C(O)C1O
InChIInChI=1S/C19H23N7O5/c1-4-21-17(29)13-11(27)12(28)19(31-13)26-8-23-10-15(20-2)24-14(25-16(10)26)9-6-5-7-22-18(9)30-3/h5-8,11-13,19,27-28H,4H2,1-3H3,(H,21,29)(H,20,24,25)
InChIKeyCTDMRJXOLMVCLH-UHFFFAOYSA-N
MW429.44 g/mol
LogP-0.31
Rot. Bonds6

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

N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide (PubChem CID 171422287) has the molecular formula C19H23N7O5 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
PubChem CID171422287
Molecular FormulaC19H23N7O5
Molecular Weight429.44 g/mol
Exact Mass429.18
IUPAC NameN-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cccnc4OC)nc32)C(O)C1O
InChIInChI=1S/C19H23N7O5/c1-4-21-17(29)13-11(27)12(28)19(31-13)26-8-23-10-15(20-2)24-14(25-16(10)26)9-6-5-7-22-18(9)30-3/h5-8,11-13,19,27-28H,4H2,1-3H3,(H,21,29)(H,20,24,25)
InChIKeyCTDMRJXOLMVCLH-UHFFFAOYSA-N
XLogP-0.31
TPSA156.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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-[6-(methylamino)-2-(4-methylthiophen-2-yl)purin-9-yl]oxolane-2-carboxamide
CID 171422267
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 170317248
5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
(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-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44593190
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 164562368
(2S,3R,4S,5R)-N-ethyl-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(5-pyridin-4-yl-2H-triazol-4-yl)purin-9-yl]oxolane-2-carboxamide
CID 140511777
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
(2R)-3,4-dihydroxy-N-methoxy-5-[6-(methylamino)-2-(5-phenoxy-3-pyridinyl)purin-9-yl]oxolane-2-carboxamide
CID 175465081

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide?
The IUPAC name of N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide (CID 171422287) is N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide?
The canonical SMILES for N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(NC)nc(-c4cccnc4OC)nc32)C(O)C1O.
What is the InChIKey of N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide?
The InChIKey is CTDMRJXOLMVCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5/c1-4-21-17(29)13-11(27)12(28)19(31-13)26-8-23-10-15(20-2)24-14(25-16(10)26)9-6-5-7-22-18(9)30-3/h5-8,11-13,19,27-28H,4H2,1-3H3,(H,21,29)(H,20,24,25).
What are the key properties of N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide?
N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide has a molecular weight of 429.44 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-dihydroxy-5-[2-(2-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 171422287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).