(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide

C32H37N9O5 — CID 67553033

IUPAC(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@](N)(On2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@@](O)(CCc2cn(C)cn2)[C@@H]1O
InChIInChI=1S/C32H37N9O5/c1-3-34-30(43)26-27(42)31(44,15-14-23-17-40(2)19-38-23)32(33,45-26)46-41-20-39-25-28(36-18-37-29(25)41)35-16-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,17-20,24,26-27,42,44H,3,14-16,33H2,1-2H3,(H,34,43)(H,35,36,37)/t26-,27+,31+,32+/m0/s1
InChIKeyJMSOMYCGQFKEET-BZOYJHAOSA-N
MW627.71 g/mol
LogP1.10
Rot. Bonds12

About (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide

(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide (PubChem CID 67553033) has the molecular formula C32H37N9O5 and a molecular weight of 627.71 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide
PubChem CID67553033
Molecular FormulaC32H37N9O5
Molecular Weight627.71 g/mol
Exact Mass627.29
IUPAC Name(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@](N)(On2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@@](O)(CCc2cn(C)cn2)[C@@H]1O
InChIInChI=1S/C32H37N9O5/c1-3-34-30(43)26-27(42)31(44,15-14-23-17-40(2)19-38-23)32(33,45-26)46-41-20-39-25-28(36-18-37-29(25)41)35-16-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,17-20,24,26-27,42,44H,3,14-16,33H2,1-2H3,(H,34,43)(H,35,36,37)/t26-,27+,31+,32+/m0/s1
InChIKeyJMSOMYCGQFKEET-BZOYJHAOSA-N
XLogP1.10
TPSA187.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide with MolForge

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Related Compounds

methyl 6-(2,2-diphenylethylamino)purine-9-carboxylate
CID 70011748
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-[(4-hydroxypyrrolidin-3-yl)amino]purin-9-yl]oxy-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 70347394
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308705
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 22972468
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
CID 66629739
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide (CID 67553033) is (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@](N)(On2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@@](O)(CCc2cn(C)cn2)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide?
The InChIKey is JMSOMYCGQFKEET-BZOYJHAOSA-N. The full InChI is InChI=1S/C32H37N9O5/c1-3-34-30(43)26-27(42)31(44,15-14-23-17-40(2)19-38-23)32(33,45-26)46-41-20-39-25-28(36-18-37-29(25)41)35-16-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,17-20,24,26-27,42,44H,3,14-16,33H2,1-2H3,(H,34,43)(H,35,36,37)/t26-,27+,31+,32+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide?
(2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 1.10, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-5-amino-5-[6-(2,2-diphenylethylamino)purin-9-yl]oxy-N-ethyl-3,4-dihydroxy-4-[2-(1-methylimidazol-4-yl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 67553033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).