3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane

C48H64N14O11 — CID 157064510

IUPAC3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane
SMILESC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H31N7O5.C23H29N7O6.CH4/c1-3-26-22(35)19-17(33)18(34)23(36-19)31-12-28-16-20(25)29-24(30-21(16)31)27-11-10-15-8-6-14(7-9-15)5-4-13(2)32;1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h6-9,12,17-19,23,33-34H,3-5,10-11H2,1-2H3,(H,26,35)(H3,25,27,29,30);3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H4/t17-,18+,19-,23+;16-,17+,18-,22+;/m00./s1
InChIKeyABSHTOMXJNZOKX-UZYLZCJWSA-N
MW1013.13 g/mol
LogP0.81
Rot. Bonds20

About 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane

3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane (PubChem CID 157064510) has the molecular formula C48H64N14O11 and a molecular weight of 1013.13 g/mol. Its IUPAC name is 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane.

Molecular Properties

Compound Name3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane
PubChem CID157064510
Molecular FormulaC48H64N14O11
Molecular Weight1013.13 g/mol
Exact Mass1012.49
IUPAC Name3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane
SMILESC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H31N7O5.C23H29N7O6.CH4/c1-3-26-22(35)19-17(33)18(34)23(36-19)31-12-28-16-20(25)29-24(30-21(16)31)27-11-10-15-8-6-14(7-9-15)5-4-13(2)32;1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h6-9,12,17-19,23,33-34H,3-5,10-11H2,1-2H3,(H,26,35)(H3,25,27,29,30);3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H4/t17-,18+,19-,23+;16-,17+,18-,22+;/m00./s1
InChIKeyABSHTOMXJNZOKX-UZYLZCJWSA-N
XLogP0.81
TPSA375.25 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.13
LogP ≤ 50.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Analyze 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane?
The IUPAC name of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane (CID 157064510) is 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane.
What is the SMILES notation for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane?
The canonical SMILES for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane is C.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(C)=O)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane?
The InChIKey is ABSHTOMXJNZOKX-UZYLZCJWSA-N. The full InChI is InChI=1S/C24H31N7O5.C23H29N7O6.CH4/c1-3-26-22(35)19-17(33)18(34)23(36-19)31-12-28-16-20(25)29-24(30-21(16)31)27-11-10-15-8-6-14(7-9-15)5-4-13(2)32;1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h6-9,12,17-19,23,33-34H,3-5,10-11H2,1-2H3,(H,26,35)(H3,25,27,29,30);3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);1H4/t17-,18+,19-,23+;16-,17+,18-,22+;/m00./s1.
What are the key properties of 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane?
3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane has a molecular weight of 1013.13 g/mol, XLogP of 0.81, 20 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid;(2S,3S,4R,5R)-5-[6-amino-2-[2-[4-(3-oxobutyl)phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane is sourced from PubChem (CID 157064510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).