(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C24H31N9O5 — CID 132918420

IUPAC(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCN(CC)c1nc2nc([C@@H](C)Nc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C)c2o1
InChIInChI=1S/C24H31N9O5/c1-6-32(7-2)24-31-20-17(38-24)11(3)8-13(30-20)12(4)29-19-14-21(27-9-26-19)33(10-28-14)23-16(35)15(34)18(37-23)22(36)25-5/h8-10,12,15-16,18,23,34-35H,6-7H2,1-5H3,(H,25,36)(H,26,27,29)/t12-,15+,16-,18+,23-/m1/s1
InChIKeyKEPOJVFIZYDANR-GLPURVRYSA-N
MW525.57 g/mol
LogP1.06
Rot. Bonds8

About (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 132918420) has the molecular formula C24H31N9O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID132918420
Molecular FormulaC24H31N9O5
Molecular Weight525.57 g/mol
Exact Mass525.24
IUPAC Name(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCCN(CC)c1nc2nc([C@@H](C)Nc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C)c2o1
InChIInChI=1S/C24H31N9O5/c1-6-32(7-2)24-31-20-17(38-24)11(3)8-13(30-20)12(4)29-19-14-21(27-9-26-19)33(10-28-14)23-16(35)15(34)18(37-23)22(36)25-5/h8-10,12,15-16,18,23,34-35H,6-7H2,1-5H3,(H,25,36)(H,26,27,29)/t12-,15+,16-,18+,23-/m1/s1
InChIKeyKEPOJVFIZYDANR-GLPURVRYSA-N
XLogP1.06
TPSA176.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-[[2-(diethylamino)-7-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 11376474
(2S,3S,4R,5R)-5-[6-[[2-(dimethylamino)-7-methyl-1,3-benzoxazol-5-yl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 11477205
(2S,3S,4R)-3,4-dihydroxy-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-2-carboxylic acid
CID 46874219
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
CID 52942967
CID 52942967
(2S,3S,4R,5R)-5-[6-(3-cyanoanilino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 25224131
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(4-phenylbutylamino)purin-9-yl]oxolane-2-carboxamide
CID 164622009
(2S,3S,4R,5R)-5-[2-cyano-6-(ethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 58085640
(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 132918420) is (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CCN(CC)c1nc2nc([C@@H](C)Nc3ncnc4c3ncn4[C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)cc(C)c2o1.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is KEPOJVFIZYDANR-GLPURVRYSA-N. The full InChI is InChI=1S/C24H31N9O5/c1-6-32(7-2)24-31-20-17(38-24)11(3)8-13(30-20)12(4)29-19-14-21(27-9-26-19)33(10-28-14)23-16(35)15(34)18(37-23)22(36)25-5/h8-10,12,15-16,18,23,34-35H,6-7H2,1-5H3,(H,25,36)(H,26,27,29)/t12-,15+,16-,18+,23-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-[[(1R)-1-[2-(diethylamino)-7-methyl-[1,3]oxazolo[4,5-b]pyridin-5-yl]ethyl]amino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 132918420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).