(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C31H39N13O7 — CID 137384814

IUPAC(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)Nc5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H39N13O7/c1-5-33-25(47)21-19(45)20(46)27(51-21)44-14-35-17-22(32)37-28(38-23(17)44)34-13-12-15-8-10-16(11-9-15)36-30(49)40-29-39-24-18(41(29)4)26(48)43(7-3)31(50)42(24)6-2/h8-11,14,19-21,27,45-46H,5-7,12-13H2,1-4H3,(H,33,47)(H3,32,34,37,38)(H2,36,39,40,49)/t19-,20+,21+,27+/m0/s1
InChIKeyXLRAPLCMOOGLOH-ZAACQVCWSA-N
MW705.74 g/mol
LogP-0.29
Rot. Bonds11

About (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 137384814) has the molecular formula C31H39N13O7 and a molecular weight of 705.74 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID137384814
Molecular FormulaC31H39N13O7
Molecular Weight705.74 g/mol
Exact Mass705.31
IUPAC Name(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)Nc5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H39N13O7/c1-5-33-25(47)21-19(45)20(46)27(51-21)44-14-35-17-22(32)37-28(38-23(17)44)34-13-12-15-8-10-16(11-9-15)36-30(49)40-29-39-24-18(41(29)4)26(48)43(7-3)31(50)42(24)6-2/h8-11,14,19-21,27,45-46H,5-7,12-13H2,1-4H3,(H,33,47)(H3,32,34,37,38)(H2,36,39,40,49)/t19-,20+,21+,27+/m0/s1
InChIKeyXLRAPLCMOOGLOH-ZAACQVCWSA-N
XLogP-0.29
TPSA263.39 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 5-0.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-5-[6-amino-2-[4-[[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethylamino]methyl]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 157091143
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
CID 137384981
[4-[3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoylamino]-2-nitrophenyl] acetate
CID 118714540
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 95709979
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aR)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 46780926
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 14484522

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 137384814) is (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)Nc5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is XLRAPLCMOOGLOH-ZAACQVCWSA-N. The full InChI is InChI=1S/C31H39N13O7/c1-5-33-25(47)21-19(45)20(46)27(51-21)44-14-35-17-22(32)37-28(38-23(17)44)34-13-12-15-8-10-16(11-9-15)36-30(49)40-29-39-24-18(41(29)4)26(48)43(7-3)31(50)42(24)6-2/h8-11,14,19-21,27,45-46H,5-7,12-13H2,1-4H3,(H,33,47)(H3,32,34,37,38)(H2,36,39,40,49)/t19-,20+,21+,27+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 705.74 g/mol, XLogP of -0.29, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-[6-amino-2-[2-[4-[(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)carbamoylamino]phenyl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 137384814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).